Nintedanib Ethanesulfonate

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CAS Number

656247-18-6

Synonyms

(Z) -methyl 3- (((4- (N-methyl-2- (4-methylpiperazin-1-yl) acetamido) phenyl) amino) (phenyl) methylene) -2-oxoindoline-6-carboxylate ethanesulfonate; (3Z) -2,3-Dihydro-3-[[[4-[methyl[ (4-methyl-1-piperazinyl) acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-1H-Indole-6-carboxylic acid Methyl Ester Monoethanesulfonate; Nintedanib Esylate; (Intedanib Ethanesulfonate)

Molecular Formula

C31H33N5O4 C2H6O3S

Molecular Weight

539.64 110.13

API Name

Nintedanib

Chemical Information

Nintedanib esylate

Nintedanib esylate is an organosulfonate salt obtained by combining nintedanib with one molar equivalent of ethanesulfonic acid. A kinase inhibitor used for the treatment of idiopathic pulmonary fibrosis and cancer. It has a role as an antifibrotic agent, an antineoplastic agent, a tyrosine kinase inhibitor, an angiogenesis inhibitor, a fibroblast growth factor receptor antagonist and a vascular endothelial growth factor receptor antagonist. It contains a nintedanib(1+).

CAS Number	656247-18-6
PubChem CID	135476717
IUPAC Name	ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
Molecular Formula	C33H39N5O7S
Molecular Weight	649.8
Topological Polar Surface Area	164
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Heavy Atom Count	46
Formal Charge	0
Complexity	997

SMILES

CCS(=O)(=O)O.CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O

InChI

InChI=1S/C31H33N5O4.C2H6O3S/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38;1-2-6(3,4)5/h4-14,19,33,38H,15-18,20H2,1-3H3;2H2,1H3,(H,3,4,5)

InChIKey

ZNMRDZZRAFJOKY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 656247-18-6

CID: 135476717

Formula: C33H39N5O7S

MW: 649.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	649.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	649.25701977
Monoisotopic Mass	649.25701977
Topological Polar Surface Area	164 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	997
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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Catalog	Name
AR-M02964-01	Isopropyl Ethanesulfonate
AR-N01622-01	Ethyl Ethanesulfonate
AR-N01621-01	Methyl ethanesulfonate
AR-N01589-01	Nintedanib Impurity A
AR-N01606-01	Nintedanib (Intedanib)
AR-N08724-01	Nintedanib Impurity 29
AR-N08736-01	Nintedanib Impurity 45
AR-N08750-01	Nintedanib Impurity 60
AR-N08768-01	Nintedanib Impurity 86
AR-N08770-01	Nintedanib Impurity 88

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Catalog	Name
FD71497-01	Nintedanib ethanesulfonate
ENZ-CHM229-1000	Nintedanib . ethanesulfonate salt
MBS5751476	Nintedanib Ethanesulfonate Salt
N-9055	Nintedanib, Ethanesulfonate Salt [CAS# 656247-18-6]
BAA91228	Methyl ethanesulfonate
449631-01	Ethyl Ethanesulfonate
OR1030231-01	Sodium Ethanesulfonate
HY-115389	Argimesna (ethanesulfonate)
RG-P181522-01	Propyl Ethanesulfonate
OR74932-01	Isopropyl ethanesulfonate

Nintedanib Ethanesulfonate

Chemical Information

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