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

• ChemBase ID: 207349
• Molecular Formular: C18H14N4O
• Molecular Mass: 302.32996
• Monoisotopic Mass: 302.11676109
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1ncc2c(c1)c1ccccc1[nH]2)NCc1cccnc1
• InChI: InChI=1S/C18H14N4O/c23-18(21-10-12-4-3-7-19-9-12)16-8-14-13-5-1-2-6-15(13)22-17(14)11-20-16/h1-9,11,22H,10H2,(H,21,23)
• InChIKey: PFVOYRJKWFWFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263259
• PubChem CID: 1779466

CALCULATED PROPERTIES

• Acid pKa: 12.414599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7676382
• LogD (pH = 7.4): 1.8391632
• Log P: 1.8401806
• Molar Refractivity: 87.3741 cm^3
• Polarizability: 35.576454 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds