5-chloro-N-methyl-N-(oxolan-2-ylmethyl)-3-phenyl-1H-indole-2-carboxamide

• ChemBase ID: 536123
• Molecular Formular: C21H21ClN2O2
• Molecular Mass: 368.85664
• Monoisotopic Mass: 368.1291556
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(CC1OCCC1)C
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)N(CC1CCCO1)C
• InChI: InChI=1S/C21H21ClN2O2/c1-24(13-16-8-5-11-26-16)21(25)20-19(14-6-3-2-4-7-14)17-12-15(22)9-10-18(17)23-20/h2-4,6-7,9-10,12,16,23H,5,8,11,13H2,1H3
• InChIKey: YKSHTMVQBKYADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-methyl-N-(oxolan-2-ylmethyl)-3-phenyl-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-methyl-N-(oxolan-2-ylmethyl)-3-phenyl-1H-indole-2-carboxamide
• Synonyms: 5-chloro-N-methyl-3-phenyl-N-(tetrahydro-2-furanylmethyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.282227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9598603
• LogD (pH = 7.4): 3.9598553
• Log P: 3.9598603
• Molar Refractivity: 104.0895 cm^3
• Polarizability: 42.220673 Å^3
• Polar Surface Area: 45.33 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: 2.24
• LOG S: -3.8
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4