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

• ChemBase ID: 204013
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCO)c1c(OCC)cccc1
• Canonical SMILES: OCCNC(=O)c1nc(c2ccccc2OCC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O3/c1-2-28-19-10-6-4-8-15(19)20-21-16(14-7-3-5-9-17(14)24-21)13-18(25-20)22(27)23-11-12-26/h3-10,13,24,26H,2,11-12H2,1H3,(H,23,27)
• InChIKey: UBXQSHYEXROOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259923
• PubChem CID: 5574606

CALCULATED PROPERTIES

• Acid pKa: 12.19775
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8754892
• LogD (pH = 7.4): 2.8754842
• Log P: 2.8754904
• Molar Refractivity: 107.1867 cm^3
• Polarizability: 44.677628 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds