N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 206062
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCNC(=O)c2nc(C)c3c(c2)c2ccccc2[nH]3)ccc1OC
• InChI: InChI=1S/C23H23N3O3/c1-14-22-17(16-6-4-5-7-18(16)26-22)13-19(25-14)23(27)24-11-10-15-8-9-20(28-2)21(12-15)29-3/h4-9,12-13,26H,10-11H2,1-3H3,(H,24,27)
• InChIKey: BIPUXQHYWTXICE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164261972
• PubChem CID: 5582211

CALCULATED PROPERTIES

• Acid pKa: 12.919508
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1624594
• LogD (pH = 7.4): 3.1625397
• Log P: 3.1625419
• Molar Refractivity: 111.8039 cm^3
• Polarizability: 45.09298 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds