1-phenyl-9H-pyrido[3,4-b]indole-3-carbohydrazide

• ChemBase ID: 186511
• Molecular Formular: C18H14N4O
• Molecular Mass: 302.32996
• Monoisotopic Mass: 302.11676109
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H14N4O/c19-22-18(23)15-10-13-12-8-4-5-9-14(12)20-17(13)16(21-15)11-6-2-1-3-7-11/h1-10,20H,19H2,(H,22,23)
• InChIKey: MECXARPUACBUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-9H-pyrido[3,4-b]indole-3-carbohydrazide
• IUPAC Traditional name: 1-phenyl-9H-pyrido[3,4-b]indole-3-carbohydrazide

Database IDs

• PubChem SID: 164242421
• PubChem CID: 5421870

CALCULATED PROPERTIES

• Acid pKa: 12.299932
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.845611
• LogD (pH = 7.4): 2.8462903
• Log P: 2.846304
• Molar Refractivity: 89.27 cm^3
• Polarizability: 37.523895 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds