chempirical

Indibulin

C22H16ClN3O2CAS 204205-90-3389.84 g/mol

Open in Covalent MOL file
NClOONHN
AmideAryl halideKetone

Properties

Molecular formula
C22H16ClN3O2
Molar mass
389.84 g/mol
Exact mass
389.0931 Da
logP
4.56Crippen estimate
Polar surface area
64.0 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5

Hazards

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

Identifiers

CAS number
204205-90-3
SMILES
C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)Cl)C(=O)C(=O)NC4=CC=NC=C4
InChIKey
SOLIIYNRSAWTSQ-UHFFFAOYSA-N
InChI
InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28)

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Names and synonyms

1 names
  • 2-(1-(4-Chlorophenylmethyl)-1H-indol-3-yl)-2-oxo-N-(pyridin-4-yl)acetamide

Work with Indibulin

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

1-(Phenylmethyl)-1H-indole-3-carboxylic acid27018-76-442 % similar 1-(4-Methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid338747-41-435 % similar 5-Chloroisatin17630-76-134 % similar 6-Chloroisatin6341-92-034 % similar Vatalanib212141-54-333 % similar 1-Benzyl-1H-indole-3-carbaldehyde10511-51-033 % similar Clemizole442-52-432 % similar Tiplaxtinin393105-53-832 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook