N-(propan-2-yl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide

• ChemBase ID: 192408
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)NC(C)C)C1
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C15H19N3O/c1-10(2)16-15(19)18-8-7-14-12(9-18)11-5-3-4-6-13(11)17-14/h3-6,10,17H,7-9H2,1-2H3,(H,16,19)
• InChIKey: IBVRRQYGUXRTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide
• IUPAC Traditional name: N-isopropyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide

Database IDs

• PubChem SID: 164248318
• PubChem CID: 3479479

CALCULATED PROPERTIES

• Polarizability: 30.047516 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.225903
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6350006
• LogD (pH = 7.4): 1.6350006
• Log P: 1.6350006
• Molar Refractivity: 75.9967 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds