1-(2,5-dimethoxyphenyl)-N-pentyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 207853
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCCC)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCCCCNC(=O)c1nc(c2cc(OC)ccc2OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H27N3O3/c1-4-5-8-13-26-25(29)21-15-18-17-9-6-7-10-20(17)27-23(18)24(28-21)19-14-16(30-2)11-12-22(19)31-3/h6-7,9-12,14-15,27H,4-5,8,13H2,1-3H3,(H,26,29)
• InChIKey: HVJMZDIYFXSVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)-N-pentyl-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)-N-pentyl-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164263763
• PubChem CID: 5577536

CALCULATED PROPERTIES

• Acid pKa: 12.164696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.81958
• LogD (pH = 7.4): 4.8195744
• Log P: 4.8195806
• Molar Refractivity: 121.0836 cm^3
• Polarizability: 50.277832 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds