N-[2-(1H-indol-3-yl)ethyl]-4,7-dimethoxy-1H-indole-2-carboxamide

• ChemBase ID: 219074
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: [nH]1c(cc2c1c(ccc2OC)OC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)NCCc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C21H21N3O3/c1-26-18-7-8-19(27-2)20-15(18)11-17(24-20)21(25)22-10-9-13-12-23-16-6-4-3-5-14(13)16/h3-8,11-12,23-24H,9-10H2,1-2H3,(H,22,25)
• InChIKey: AJMRWOSRKUQUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-4,7-dimethoxy-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-4,7-dimethoxy-1H-indole-2-carboxamide

Database IDs

• PubChem SID: 164274984
• PubChem CID: 16408995

CALCULATED PROPERTIES

• Acid pKa: 11.679367
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8628788
• LogD (pH = 7.4): 2.862859
• Log P: 2.862879
• Molar Refractivity: 104.3776 cm^3
• Polarizability: 41.917515 Å^3
• Polar Surface Area: 79.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds