N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase ID: 219639
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cc3c([nH]1)cccc3)c[nH]2
• InChI: InChI=1S/C20H19N3O2/c1-25-15-6-7-18-16(11-15)14(12-22-18)8-9-21-20(24)19-10-13-4-2-3-5-17(13)23-19/h2-7,10-12,22-23H,8-9H2,1H3,(H,21,24)
• InChIKey: DHXOFROWGFXVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-indole-2-carboxamide

Database IDs

• PubChem SID: 164275549
• PubChem CID: 15075910

CALCULATED PROPERTIES

• Acid pKa: 12.370644
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.0205503
• LogD (pH = 7.4): 3.0205462
• Log P: 3.0205503
• Molar Refractivity: 97.9144 cm^3
• Polarizability: 39.4214 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