1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 12935
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c12c3c([nH]c1C(NC(C2)C(=O)O)C(C)C)cccc3
• Canonical SMILES: CC(C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C15H18N2O2/c1-8(2)13-14-10(7-12(17-13)15(18)19)9-5-3-4-6-11(9)16-14/h3-6,8,12-13,16-17H,7H2,1-2H3,(H,18,19)
• InChIKey: PQJWDNCGZBQHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• Synonyms: 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

Database IDs

• CAS Number: 436811-11-9
• MDL Number: MFCD01102883
• PubChem SID: 160976242
• PubChem CID: 3143289

CALCULATED PROPERTIES

• Acid pKa: 2.1285923
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.11429729
• LogD (pH = 7.4): 0.110453606
• Log P: 0.11429147
• Molar Refractivity: 72.8239 cm^3
• Polarizability: 29.732567 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds