1-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carbohydrazide

• ChemBase ID: 190614
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NN)CCc1ccccc1
• Canonical SMILES: NNC(=O)c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H18N4O/c21-24-20(25)18-12-15-14-8-4-5-9-16(14)23-19(15)17(22-18)11-10-13-6-2-1-3-7-13/h1-9,12,23H,10-11,21H2,(H,24,25)
• InChIKey: QUEAEDYFLQXWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carbohydrazide
• IUPAC Traditional name: 1-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carbohydrazide

Database IDs

• PubChem SID: 164246524
• PubChem CID: 5416685

CALCULATED PROPERTIES

• Acid pKa: 12.7625475
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2227986
• LogD (pH = 7.4): 3.2234962
• Log P: 3.223507
• Molar Refractivity: 98.4202 cm^3
• Polarizability: 39.61762 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds