1-(4-ethoxy-3-methoxyphenyl)-N-(3-phenylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 205175
• Molecular Formular: C30H29N3O3
• Molecular Mass: 479.56956
• Monoisotopic Mass: 479.2208918
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCCCc1ccccc1
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C30H29N3O3/c1-3-36-26-16-15-21(18-27(26)35-2)28-29-23(22-13-7-8-14-24(22)32-29)19-25(33-28)30(34)31-17-9-12-20-10-5-4-6-11-20/h4-8,10-11,13-16,18-19,32H,3,9,12,17H2,1-2H3,(H,31,34)
• InChIKey: LWDXVUQFODQRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-3-methoxyphenyl)-N-(3-phenylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(4-ethoxy-3-methoxyphenyl)-N-(3-phenylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164261085
• PubChem CID: 5575645

CALCULATED PROPERTIES

• Acid pKa: 12.3823805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.8656187
• LogD (pH = 7.4): 5.86562
• Log P: 5.865624
• Molar Refractivity: 141.3262 cm^3
• Polarizability: 58.06582 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds