N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide

• ChemBase ID: 218728
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2c[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C19H20N2O3/c1-23-17-8-7-13(11-18(17)24-2)9-10-20-19(22)15-12-21-16-6-4-3-5-14(15)16/h3-8,11-12,21H,9-10H2,1-2H3,(H,20,22)
• InChIKey: ODKYLYWWBHXMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide

Database IDs

• PubChem SID: 164274638
• PubChem CID: 16408679

CALCULATED PROPERTIES

• Acid pKa: 12.418584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8441157
• LogD (pH = 7.4): 2.844112
• Log P: 2.844116
• Molar Refractivity: 93.4136 cm^3
• Polarizability: 36.688828 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds