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

• ChemBase ID: 187743
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(OC)cccc1)C(=O)NN
• Canonical SMILES: NNC(=O)C1NC(c2ccccc2OC)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H20N4O2/c1-25-16-9-5-3-7-12(16)17-18-13(10-15(22-17)19(24)23-20)11-6-2-4-8-14(11)21-18/h2-9,15,17,21-22H,10,20H2,1H3,(H,23,24)
• InChIKey: VXLQVDARVWFUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243653
• PubChem CID: 3837064

CALCULATED PROPERTIES

• Acid pKa: 12.564205
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.91972077
• LogD (pH = 7.4): 1.768286
• Log P: 1.8033365
• Molar Refractivity: 96.4618 cm^3
• Polarizability: 38.446796 Å^3
• Polar Surface Area: 92.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds