N-[3-(2-methoxyphenyl)propyl]-1H-indole-3-carboxamide

• ChemBase ID: 349431
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N2O2/c1-23-18-11-5-2-7-14(18)8-6-12-20-19(22)16-13-21-17-10-4-3-9-15(16)17/h2-5,7,9-11,13,21H,6,8,12H2,1H3,(H,20,22)
• InChIKey: WJAGJQSHYCGHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methoxyphenyl)propyl]-1H-indole-3-carboxamide
• IUPAC Traditional name: N-[3-(2-methoxyphenyl)propyl]-1H-indole-3-carboxamide
• Synonyms: N-[3-(2-methoxyphenyl)propyl]-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.419169
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4463558
• LogD (pH = 7.4): 3.446352
• Log P: 3.4463558
• Molar Refractivity: 91.5514 cm^3
• Polarizability: 36.035583 Å^3
• Polar Surface Area: 54.12 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: 3.71
• LOG S: -4.62
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 6