1-(2-hydroxy-3-methyl-5-nitrophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 188216
• Molecular Formular: C19H17N3O5
• Molecular Mass: 367.35538
• Monoisotopic Mass: 367.11682066
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(c(cc([N+](=O)[O-])c1)C)O)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2cc(cc(c2O)C)[N+](=O)[O-])c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H17N3O5/c1-9-6-10(22(26)27)7-13(18(9)23)17-16-12(8-15(21-17)19(24)25)11-4-2-3-5-14(11)20-16/h2-7,15,17,20-21,23H,8H2,1H3,(H,24,25)
• InChIKey: CTIPGICZGLESJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-3-methyl-5-nitrophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxy-3-methyl-5-nitrophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164244126
• PubChem CID: 3592968

CALCULATED PROPERTIES

• Acid pKa: 1.1250932
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.65856844
• LogD (pH = 7.4): -0.48124492
• Log P: 0.7407448
• Molar Refractivity: 98.0391 cm^3
• Polarizability: 38.027306 Å^3
• Polar Surface Area: 131.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (4:1)
• Classification: Derivatives & analogs of Natural Compounds