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

• ChemBase ID: 190143
• Molecular Formular: C50H54N10O12
• Molecular Mass: 987.02356
• Monoisotopic Mass: 986.39226722
• SMILES: c12[nH]c3c(c1CCNC2c1cc(Cn2cc([N+](=O)[O-])cn2)c(cc1)OC)cccc3.c12[nH]c3c(c1CCNC2c1cc(Cn2cc([N+](=O)[O-])cn2)c(cc1)OC)cccc3.C(=O)(O)C.C(=O)(O)C.C(=O)(O)C
• Canonical SMILES: CC(=O)O.CC(=O)O.CC(=O)O.COc1ccc(cc1Cn1ncc(c1)[N+](=O)[O-])C1NCCc2c1[nH]c1c2cccc1.COc1ccc(cc1Cn1ncc(c1)[N+](=O)[O-])C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/2C22H21N5O3.3C2H4O2/c2*1-30-20-7-6-14(10-15(20)12-26-13-16(11-24-26)27(28)29)21-22-18(8-9-23-21)17-4-2-3-5-19(17)25-22;3*1-2(3)4/h2*2-7,10-11,13,21,23,25H,8-9,12H2,1H3;3*1H3,(H,3,4)
• InChIKey: NWIYERRAYZNJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246053
• PubChem CID: 52993679

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6567038
• LogD (pH = 7.4): 2.376678
• Log P: 3.3091326
• Molar Refractivity: 125.1663 cm^3
• Polarizability: 43.90501 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 1,5 CH3COOH
• Description: Rotamers & Protomers
• Classification: Derivatives & analogs of Natural Compounds