1-({5-[6-(benzyloxy)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenyl}methyl)-4-nitro-1H-pyrazole

• ChemBase ID: 188000
• Molecular Formular: C29H27N5O4
• Molecular Mass: 509.55578
• Monoisotopic Mass: 509.20630437
• SMILES: c12[nH]c3c(c1CCNC2c1cc(Cn2cc([N+](=O)[O-])cn2)c(cc1)OC)cc(OCc1ccccc1)cc3
• Canonical SMILES: COc1ccc(cc1Cn1ncc(c1)[N+](=O)[O-])C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C29H27N5O4/c1-37-27-10-7-20(13-21(27)16-33-17-22(15-31-33)34(35)36)28-29-24(11-12-30-28)25-14-23(8-9-26(25)32-29)38-18-19-5-3-2-4-6-19/h2-10,13-15,17,28,30,32H,11-12,16,18H2,1H3
• InChIKey: QWMDFCYRRJPCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[6-(benzyloxy)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenyl}methyl)-4-nitro-1H-pyrazole
• IUPAC Traditional name: 1-({5-[6-(benzyloxy)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenyl}methyl)-4-nitropyrazole

Database IDs

• PubChem SID: 164243910
• PubChem CID: 3734036

CALCULATED PROPERTIES

• Acid pKa: 16.540352
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2076912
• LogD (pH = 7.4): 3.9245536
• Log P: 4.8759346
• Molar Refractivity: 156.2421 cm^3
• Polarizability: 56.01407 Å^3
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds