1-(2-methoxyphenyl)-N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 204315
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCN1CCOCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C26H28N4O3/c1-32-23-10-5-3-8-19(23)24-25-20(18-7-2-4-9-21(18)28-25)17-22(29-24)26(31)27-11-6-12-30-13-15-33-16-14-30/h2-5,7-10,17,28H,6,11-16H2,1H3,(H,27,31)
• InChIKey: AKRZBCWJQQJSSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyphenyl)-N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164260225
• PubChem CID: 5574820

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6075805
• LogD (pH = 7.4): 2.9370496
• Log P: 3.0688882
• Molar Refractivity: 128.1048 cm^3
• Polarizability: 52.917614 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.20019

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds