1-(2-ethoxyphenyl)-N-(3-hydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 204884
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCO)c1c(OCC)cccc1
• Canonical SMILES: OCCCNC(=O)c1nc(c2ccccc2OCC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O3/c1-2-29-20-11-6-4-9-16(20)21-22-17(15-8-3-5-10-18(15)25-22)14-19(26-21)23(28)24-12-7-13-27/h3-6,8-11,14,25,27H,2,7,12-13H2,1H3,(H,24,28)
• InChIKey: KHDHMBZKBCEZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260794
• PubChem CID: 5575417

CALCULATED PROPERTIES

• Acid pKa: 12.19928
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.935449
• LogD (pH = 7.4): 2.9354439
• Log P: 2.93545
• Molar Refractivity: 112.0521 cm^3
• Polarizability: 46.524445 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds