N-[2-(1H-indol-3-yl)ethyl]-4-methoxy-1H-indole-2-carboxamide

• ChemBase ID: 219068
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c1(cc2c([nH]1)cccc2OC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cccc2c1cc([nH]2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O2/c1-25-19-8-4-7-17-15(19)11-18(23-17)20(24)21-10-9-13-12-22-16-6-3-2-5-14(13)16/h2-8,11-12,22-23H,9-10H2,1H3,(H,21,24)
• InChIKey: VFOFTFBKATZDPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-4-methoxy-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-4-methoxy-1H-indole-2-carboxamide

Database IDs

• PubChem SID: 164274978
• PubChem CID: 16408991

CALCULATED PROPERTIES

• Acid pKa: 12.585669
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.0205503
• LogD (pH = 7.4): 3.0205479
• Log P: 3.0205503
• Molar Refractivity: 97.9144 cm^3
• Polarizability: 39.42533 Å^3
• Polar Surface Area: 69.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds