N-(3-butoxypropyl)-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 207862
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCCOCCCC
• Canonical SMILES: CCCCOCCCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H29N3O2/c1-3-4-15-31-16-7-14-27-26(30)23-17-21-20-8-5-6-9-22(20)28-25(21)24(29-23)19-12-10-18(2)11-13-19/h5-6,8-13,17,28H,3-4,7,14-16H2,1-2H3,(H,27,30)
• InChIKey: XCJMVCHTGZLJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263772
• PubChem CID: 5577543

CALCULATED PROPERTIES

• Acid pKa: 12.400091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2167544
• LogD (pH = 7.4): 5.2167563
• Log P: 5.21676
• Molar Refractivity: 124.5063 cm^3
• Polarizability: 51.43386 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds