N-[3-(1H-imidazol-1-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 207321
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCCCn1cncc1
• Canonical SMILES: O=C(c1ncc2c(c1)c1ccccc1[nH]2)NCCCn1cncc1
• InChI: InChI=1S/C18H17N5O/c24-18(20-6-3-8-23-9-7-19-12-23)16-10-14-13-4-1-2-5-15(13)22-17(14)11-21-16/h1-2,4-5,7,9-12,22H,3,6,8H2,(H,20,24)
• InChIKey: SCAVNCKTPZOUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263231
• PubChem CID: 3271797

CALCULATED PROPERTIES

• Acid pKa: 12.418137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7674151
• LogD (pH = 7.4): 1.2315974
• Log P: 1.3002666
• Molar Refractivity: 91.7243 cm^3
• Polarizability: 36.94789 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds