methyl 1-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 194741
• Molecular Formular: C24H23N5O5
• Molecular Mass: 461.46992
• Monoisotopic Mass: 461.16991886
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(Cn2cc([N+](=O)[O-])cn2)c(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2ccc(c(c2)Cn2ncc(c2)[N+](=O)[O-])OC)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H23N5O5/c1-33-21-8-7-14(9-15(21)12-28-13-16(11-25-28)29(31)32)22-23-18(10-20(27-22)24(30)34-2)17-5-3-4-6-19(17)26-23/h3-9,11,13,20,22,26-27H,10,12H2,1-2H3
• InChIKey: OAGMADWMPRUXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl 1-{4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164250651
• PubChem CID: 4271238

CALCULATED PROPERTIES

• Acid pKa: 15.185083
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1029632
• LogD (pH = 7.4): 3.1444113
• Log P: 3.1449661
• Molar Refractivity: 135.7653 cm^3
• Polarizability: 48.442787 Å^3
• Polar Surface Area: 126.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds