1-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-3,5-dimethyl-4-nitro-1H-pyrazole; acetic acid

• ChemBase ID: 187795
• Molecular Formular: C27H31N5O6
• Molecular Mass: 521.56494
• Monoisotopic Mass: 521.22743374
• SMILES: c1(c(n(nc1C)Cc1cc(C2c3[nH]c4c(c3CCN2)cc(cc4)OC)ccc1OC)C)[N+](=O)[O-].C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1Cn1nc(c(c1C)[N+](=O)[O-])C)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C25H27N5O4.C2H4O2/c1-14-25(30(31)32)15(2)29(28-14)13-17-11-16(5-8-22(17)34-4)23-24-19(9-10-26-23)20-12-18(33-3)6-7-21(20)27-24;1-2(3)4/h5-8,11-12,23,26-27H,9-10,13H2,1-4H3;1H3,(H,3,4)
• InChIKey: XTFQXCNWHRZRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-3,5-dimethyl-4-nitro-1H-pyrazole; acetic acid
• IUPAC Traditional name: 1-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-3,5-dimethyl-4-nitropyrazole; acetic acid

Database IDs

• PubChem SID: 164243705
• PubChem CID: 52993548

CALCULATED PROPERTIES

• Acid pKa: 16.555222
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8133679
• LogD (pH = 7.4): 2.5301476
• Log P: 3.4823928
• Molar Refractivity: 141.3707 cm^3
• Polarizability: 49.948616 Å^3
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds