Nintedanib esylate

C₃₃H₃₉N₅O₇SCAS 656247-18-6649.76 g/mol

Open in Covalent MOL file

Alkene Amide Ester Secondary amine Sulfonic acid Tertiary 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 Å²
H-bond donors / acceptors: 3 / 9
Rotatable bonds: 8

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-;

Weigh it out

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

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

Similar compounds

Nintedanib656247-17-586 % similar Nintedanib928326-83-486 % similar Methyl (3E)-2,3-dihydro-3-(methoxyphenylmethylene)-2-oxo-1H-indole-6-carboxylate1168150-46-644 % similar N-(4-Aminophenyl)-N,4-dimethyl-1-piperazineacetamide262368-30-934 % similar

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

Elsewhere

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