1-(9-methyl-9H-carbazol-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

• ChemBase ID: 188227
• Molecular Formular: C27H25N3O4
• Molecular Mass: 455.5051
• Monoisotopic Mass: 455.1845063
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc2c(n(c3c2cccc3)C)cc1)C(=O)O.C(=O)(O)C
• Canonical SMILES: OC(=O)C1NC(c2ccc3c(c2)c2ccccc2n3C)c2c(C1)c1ccccc1[nH]2.CC(=O)O
• InChI: InChI=1S/C25H21N3O2.C2H4O2/c1-28-21-9-5-3-7-16(21)17-12-14(10-11-22(17)28)23-24-18(13-20(27-23)25(29)30)15-6-2-4-8-19(15)26-24;1-2(3)4/h2-12,20,23,26-27H,13H2,1H3,(H,29,30);1H3,(H,3,4)
• InChIKey: MTPQIKBTZMYIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9-methyl-9H-carbazol-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid
• IUPAC Traditional name: 1-(9-methylcarbazol-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

Database IDs

• PubChem SID: 164244137
• PubChem CID: 52993578

CALCULATED PROPERTIES

• Acid pKa: 1.9025389
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9428768
• LogD (pH = 7.4): 1.9080913
• Log P: 1.9429983
• Molar Refractivity: 116.0032 cm^3
• Polarizability: 48.402622 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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