5-chloro-N-cyclohexyl-3-methyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase ID: 315909
• Molecular Formular: C22H24ClN3O
• Molecular Mass: 381.89846
• Monoisotopic Mass: 381.16079008
• SMILES: c1(C(=O)N(Cc2ccncc2)C2CCCCC2)[nH]c2c(c1C)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N(C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C22H24ClN3O/c1-15-19-13-17(23)7-8-20(19)25-21(15)22(27)26(18-5-3-2-4-6-18)14-16-9-11-24-12-10-16/h7-13,18,25H,2-6,14H2,1H3
• InChIKey: AWQWHIMUJRYTIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-cyclohexyl-3-methyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-cyclohexyl-3-methyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• Synonyms: 5-chloro-N-cyclohexyl-3-methyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.391069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.603941
• LogD (pH = 7.4): 4.711919
• Log P: 4.7135386
• Molar Refractivity: 109.2097 cm^3
• Polarizability: 42.857285 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.58
• LOG S: -3.74
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4