1-propyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 16158
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c12c([nH]c3c1cccc3)C(NC(C2)C(=O)O)CCC
• Canonical SMILES: CCCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C15H18N2O2/c1-2-5-12-14-10(8-13(16-12)15(18)19)9-6-3-4-7-11(9)17-14/h3-4,6-7,12-13,16-17H,2,5,8H2,1H3,(H,18,19)
• InChIKey: MCRTVLJNXKXHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-propyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• Synonyms: 1-Propyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

Database IDs

• MDL Number: MFCD00136142
• PubChem SID: 160979465
• PubChem CID: 3161832

CALCULATED PROPERTIES

• Acid pKa: 2.1301343
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.19450492
• LogD (pH = 7.4): 0.18921849
• Log P: 0.19445919
• Molar Refractivity: 72.9533 cm^3
• Polarizability: 29.732592 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false