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

• ChemBase ID: 188270
• Molecular Formular: C48H50N10O10
• Molecular Mass: 926.9716
• Monoisotopic Mass: 926.37113785
• SMILES: c12[nH]c3c(c1CCNC2c1cc(Cn2cc([N+](=O)[O-])cn2)c(cc1)OC)cc(cc3)OC.c12[nH]c3c(c1CCNC2c1cc(Cn2cc([N+](=O)[O-])cn2)c(cc1)OC)cc(cc3)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1Cn1ncc(c1)[N+](=O)[O-])C1NCCc2c1[nH]c1c2cc(cc1)OC.COc1ccc(cc1Cn1ncc(c1)[N+](=O)[O-])C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/2C23H23N5O4.C2H4O2/c2*1-31-17-4-5-20-19(10-17)18-7-8-24-22(23(18)26-20)14-3-6-21(32-2)15(9-14)12-27-13-16(11-25-27)28(29)30;1-2(3)4/h2*3-6,9-11,13,22,24,26H,7-8,12H2,1-2H3;1H3,(H,3,4)
• InChIKey: QFOAYWAJAFNPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244180
• PubChem CID: 52993583

CALCULATED PROPERTIES

• Acid pKa: 16.555222
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.48255092
• LogD (pH = 7.4): 2.1992743
• Log P: 3.1514614
• Molar Refractivity: 131.6295 cm^3
• Polarizability: 46.42445 Å^3
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Solv.with 0,5CH3COOH
• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds