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

• ChemBase ID: 206655
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OC)OC)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nc(c2ccc(c(c2)OC)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O4/c1-28-18-8-7-13(11-19(18)29-2)20-21-15(14-5-3-4-6-16(14)24-21)12-17(25-20)22(27)23-9-10-26/h3-8,11-12,24,26H,9-10H2,1-2H3,(H,23,27)
• InChIKey: ZRUMYJIXCMQTFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262565
• PubChem CID: 5576368

CALCULATED PROPERTIES

• Acid pKa: 12.381061
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3610058
• LogD (pH = 7.4): 2.361007
• Log P: 2.361011
• Molar Refractivity: 108.9013 cm^3
• Polarizability: 45.30959 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds