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

• ChemBase ID: 29992
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2CC(C)C)C(=O)O.O=C(O)C
• Canonical SMILES: CC(CC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)C.CC(=O)O
• InChI: InChI=1S/C16H20N2O2.C2H4O2/c1-9(2)7-13-15-11(8-14(17-13)16(19)20)10-5-3-4-6-12(10)18-15;1-2(3)4/h3-6,9,13-14,17-18H,7-8H2,1-2H3,(H,19,20);1H3,(H,3,4)
• InChIKey: IZADRNUZYBKDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid
• IUPAC Traditional name: 1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid
• Synonyms: 1-Isobutyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid acetate

Database IDs

• MDL Number: MFCD11506410
• PubChem SID: 160993299
• PubChem CID: 23724351

CALCULATED PROPERTIES

• Acid pKa: 2.174881
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.48158512
• LogD (pH = 7.4): 0.476638
• Log P: 0.48155984
• Molar Refractivity: 77.5019 cm^3
• Polarizability: 31.577616 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