Nintedanib esylate

C33H39N5O7SCAS 656247-18-6649.76 g/mol

Open in Covalent MOL file
SOOOHOONHONHNONN
AlkeneAmideEsterSecondary amineSulfonic acidTertiary amine

Properties

Molecular formula
C33H39N5O7S
Molar mass
649.76 g/mol
Exact mass
649.2570 Da
logP
4.16Crippen estimate
Polar surface area
152.1 Ų
H-bond donors / acceptors
3 / 9
Rotatable bonds
8

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
656247-18-6
SMILES
CCS(=O)(=O)O.COC(=O)c1ccc2c(c1)N=C(O)/C2=C(Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey
MMMVNAGRWOJNMW-FJBFXRHMSA-N
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/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38);2H2,1H3,(H,3,4,5)/b29-28-;

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Names and synonyms

3 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)-, ethanesulfonate (1:1)
  • 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)-, monoethanesulfonate
  • Nintedanib ethanesulfonate

Work with Nintedanib esylate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ethanesulfonic acid594-45-6Free acid Nintedanib656247-17-5Free base Nintedanib928326-83-4Free base

Similar compounds

Methyl (3E)-2,3-dihydro-3-(methoxyphenylmethylene)-2-oxo-1H-indole-6-carboxylate1168150-46-644 % similar (Z)-Methyl 3-(((4-(N-methyl-2-(piperazin-1-yl)acetamido)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxylate334951-61-041 % similar N-(4-Aminophenyl)-N,4-dimethyl-1-piperazineacetamide262368-30-934 % similar Methyl 4-((4-methylpiperazin-1-yl)methyl)benzoate314268-40-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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