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

• ChemBase ID: 226785
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)c(cn2C)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-24-13-18(17-11-15(26-2)7-8-20(17)24)21(25)22-10-9-14-12-23-19-6-4-3-5-16(14)19/h3-8,11-13,23H,9-10H2,1-2H3,(H,22,25)
• InChIKey: YPTJHUJCSWOGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282695
• PubChem CID: 71753937

CALCULATED PROPERTIES

• Acid pKa: 15.280135
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3242252
• LogD (pH = 7.4): 3.3242252
• Log P: 3.3242252
• Molar Refractivity: 102.9336 cm^3
• Polarizability: 41.183727 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds