3-{7-methoxy-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propanehydrazide

• ChemBase ID: 186569
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c12[nH]c3c(c1CCN(C2C)CCC(=O)NN)ccc(c3)OC
• Canonical SMILES: NNC(=O)CCN1CCc2c(C1C)[nH]c1c2ccc(c1)OC
• InChI: InChI=1S/C16H22N4O2/c1-10-16-13(5-7-20(10)8-6-15(21)19-17)12-4-3-11(22-2)9-14(12)18-16/h3-4,9-10,18H,5-8,17H2,1-2H3,(H,19,21)
• InChIKey: FGQITYLCLAEVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-methoxy-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propanehydrazide
• IUPAC Traditional name: 3-{7-methoxy-1-methyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propanehydrazide

Database IDs

• PubChem SID: 164242479
• PubChem CID: 2842475

CALCULATED PROPERTIES

• Acid pKa: 12.912548
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9241609
• LogD (pH = 7.4): 0.604066
• Log P: 0.8437757
• Molar Refractivity: 86.8466 cm^3
• Polarizability: 34.290195 Å^3
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds