5-chloro-N-(2-hydroxyethyl)-3-phenyl-N-propyl-1H-indole-2-carboxamide

• ChemBase ID: 315391
• Molecular Formular: C20H21ClN2O2
• Molecular Mass: 356.84594
• Monoisotopic Mass: 356.1291556
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl)CCO
• InChI: InChI=1S/C20H21ClN2O2/c1-2-10-23(11-12-24)20(25)19-18(14-6-4-3-5-7-14)16-13-15(21)8-9-17(16)22-19/h3-9,13,22,24H,2,10-12H2,1H3
• InChIKey: KXPZPHKRXWUXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-(2-hydroxyethyl)-3-phenyl-N-propyl-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-(2-hydroxyethyl)-3-phenyl-N-propyl-1H-indole-2-carboxamide
• Synonyms: 5-chloro-N-(2-hydroxyethyl)-3-phenyl-N-propyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.276882
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7304995
• LogD (pH = 7.4): 3.7304947
• Log P: 3.7304997
• Molar Refractivity: 101.3997 cm^3
• Polarizability: 41.03725 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.67
• LOG S: -4.08
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 6