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CAT: 0926-KWB29426-03Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0926-KWB29426-03Size:500 mg
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CAS Number
1160294-26-7
Synonyms
2,3-Dihydro-3[[[4-[methyl[2- (4-methyl-1-piperazinyl) acetyl]amino]phenylmethylene]-2-oxo-1H-indole-6-carboxylic acid methyl ester
MDL Number
MFCD11974012
Smiles
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
Molecular Formula
C31H33N5O4
Molecular Weight
539.6 g/mol
Controlled
No

Chemical Information

Nintedanib

Nintedanib is a member of the class of oxindoles that is a kinase inhibitor used (in the form of its ethylsulfonate salt) 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 is a methyl ester, an aromatic amine, a member of oxindoles, a N-alkylpiperazine, an enamine, an aromatic ester and an aromatic amide. It is a conjugate base of a nintedanib(1+).

CAS Number1160294-26-7
PubChem CID135423438
IUPAC Namemethyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
Molecular FormulaC31H33N5O4
Molecular Weight539.6
XLogP4.3
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity892
SMILES
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/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/h4-14,19,33,38H,15-18,20H2,1-3H3
InChIKey
CPMDPSXJELVGJG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nintedanib
CAS: 1160294-26-7
CID: 135423438
Formula: C31H33N5O4
MW: 539.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.6
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass539.25325455
Monoisotopic Mass539.25325455
Topological Polar Surface Area101 Ų
Heavy Atom Count40
Formal Charge0
Complexity892
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS384357-01Bibf1120 (Vargatef)
MBS655353-01Vargatef, Free Base
MBS132531-01Vargatef, BIBF 1120
V2099-01Vargatef, Free Base (Nintedanib)

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