N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 732456
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-25-20-12-11-18(27-2)13-17(20)14-21(25)23(26)24-19-9-6-10-22(19)28-15-16-7-4-3-5-8-16/h3-5,7-8,11-14,19,22H,6,9-10,15H2,1-2H3,(H,24,26)/t19-,22-/m1/s1
• InChIKey: SMHYNXURTZEGHR-DENIHFKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-methoxy-1-methylindole-2-carboxamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.040516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.779728
• LogD (pH = 7.4): 3.779728
• Log P: 3.779728
• Molar Refractivity: 109.4955 cm^3
• Polarizability: 43.261738 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -4.85
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6