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

• ChemBase ID: 206545
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1ncc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C15H15N3O2/c19-7-3-6-16-15(20)13-8-11-10-4-1-2-5-12(10)18-14(11)9-17-13/h1-2,4-5,8-9,18-19H,3,6-7H2,(H,16,20)
• InChIKey: IJYCMEFZWWAPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262455
• PubChem CID: 1775913

CALCULATED PROPERTIES

• Acid pKa: 12.417987
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.70322233
• LogD (pH = 7.4): 0.70323384
• Log P: 0.70323765
• Molar Refractivity: 76.0761 cm^3
• Polarizability: 31.150688 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