chempirical

Nintedanib

C31H33N5O4CAS 656247-17-5539.64 g/mol

Open in Covalent MOL file
OONHONHNONN
AlkeneAmideEsterSecondary amineTertiary amine

Properties

Molecular formula
C31H33N5O4
Molar mass
539.64 g/mol
Exact mass
539.2533 Da
logP
4.27Crippen estimate
Polar surface area
97.7 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
7

Identifiers

CAS number
656247-17-5
SMILES
COC(=O)c1ccc2c(c1)N=C(O)/C2=C(Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey
XZXHXSATPCNXJR-ZIADKAODSA-N
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/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-

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Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 1H-Indole-6-carboxylic acid, 2,3-dihydro-3-[[[4-[methyl[2-(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-, methyl ester, (3Z)-
  • 1H-Indole-6-carboxylic acid, 2,3-dihydro-3-[[[4-[methyl[(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-, methyl ester, (3Z)-
  • BIBF 1120
  • Vargatef
  • Ofev
  • Methyl (Z)-3-[[[4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl]amino](phenyl)methylene]-2-oxoindoline-6-carboxylate
  • Methyl (Z)-3-[[[4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxylate

Work with Nintedanib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Nintedanib esylate656247-18-686 % similar Methyl (3E)-2,3-dihydro-3-(methoxyphenylmethylene)-2-oxo-1H-indole-6-carboxylate1168150-46-650 % similar N-(4-Aminophenyl)-N,4-dimethyl-1-piperazineacetamide262368-30-939 % similar 2-Oxo-2,3-dihydro-1H-indole-6-carboxylic acid methyl ester14192-26-833 % similar Pirenzepine hydrochloride29868-97-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Nintedanib928326-83-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook