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

• ChemBase ID: 204183
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCCO)C
• Canonical SMILES: OCCCNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C16H17N3O2/c1-10-15-12(11-5-2-3-6-13(11)19-15)9-14(18-10)16(21)17-7-4-8-20/h2-3,5-6,9,19-20H,4,7-8H2,1H3,(H,17,21)
• InChIKey: IEQTWJVGIMNOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260093
• PubChem CID: 5574718

CALCULATED PROPERTIES

• Acid pKa: 12.919256
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.83452517
• LogD (pH = 7.4): 0.83460563
• Log P: 0.83460784
• Molar Refractivity: 80.6676 cm^3
• Polarizability: 32.91616 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds