3-[(7-chloro-1-methyl-1H-indol-2-yl)formamido]-N-cyclohexylpropanamide

• ChemBase ID: 845697
• Molecular Formular: C19H24ClN3O2
• Molecular Mass: 361.86576
• Monoisotopic Mass: 361.1557047
• SMILES: n1(c(cc2c1c(Cl)ccc2)C(=O)NCCC(=O)NC1CCCCC1)C
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C19H24ClN3O2/c1-23-16(12-13-6-5-9-15(20)18(13)23)19(25)21-11-10-17(24)22-14-7-3-2-4-8-14/h5-6,9,12,14H,2-4,7-8,10-11H2,1H3,(H,21,25)(H,22,24)
• InChIKey: XATNILRCAYYOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(7-chloro-1-methyl-1H-indol-2-yl)formamido]-N-cyclohexylpropanamide
• IUPAC Traditional name: 3-[(7-chloro-1-methylindol-2-yl)formamido]-N-cyclohexylpropanamide
• Synonyms: 7-chloro-N-[3-(cyclohexylamino)-3-oxopropyl]-1-methyl-1H-indole-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Log P: 2.825046
• Molar Refractivity: 99.2157 cm^3
• Polarizability: 39.068096 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.9350605
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8250458
• LogD (pH = 7.4): 2.825046

供应商提供(Chembridge)

• Log P: 2.51
• LOG S: -3.98
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 2