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

• ChemBase ID: 207423
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nc(c2cccc(c2)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O3/c1-27-14-6-4-5-13(11-14)19-20-16(15-7-2-3-8-17(15)23-20)12-18(24-19)21(26)22-9-10-25/h2-8,11-12,23,25H,9-10H2,1H3,(H,22,26)
• InChIKey: ZNAMWWWOHXWPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263333
• PubChem CID: 5577213

CALCULATED PROPERTIES

• Acid pKa: 12.344737
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5186782
• LogD (pH = 7.4): 2.518678
• Log P: 2.5186822
• Molar Refractivity: 102.4381 cm^3
• Polarizability: 42.826958 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds