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BIBF 1202 25mg

CAT: 0628-A21006-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A21006-25Size:25 mg
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CAS Number
894783-71-2

Chemical Information

Nintedanib carboxylic acid
CAS Number894783-71-2
PubChem CID135461425
IUPAC Name2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
Molecular FormulaC30H31N5O4
Molecular Weight525.6
XLogP1.7
Topological Polar Surface Area112
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity877
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)O)O
InChI
InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-13-8-21(30(38)39)18-25(24)32-29(27)37/h3-13,18,32,37H,14-17,19H2,1-2H3,(H,38,39)
InChIKey
SDJMWYVJAVLZEG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nintedanib carboxylic acid
CAS: 894783-71-2
CID: 135461425
Formula: C30H31N5O4
MW: 525.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.6
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass525.23760449
Monoisotopic Mass525.23760449
Topological Polar Surface Area112 Ų
Heavy Atom Count39
Formal Charge0
Complexity877
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

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