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

• ChemBase ID: 191379
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: c12c([nH]c3c1cccc3)C(NC(C2)C(=O)O)CCCC.O
• Canonical SMILES: CCCCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O.O
• InChI: InChI=1S/C16H20N2O2.H2O/c1-2-3-7-13-15-11(9-14(17-13)16(19)20)10-6-4-5-8-12(10)18-15;/h4-6,8,13-14,17-18H,2-3,7,9H2,1H3,(H,19,20);1H2
• InChIKey: MUUZIEJSWNWLOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid hydrate
• IUPAC Traditional name: 1-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid hydrate

Database IDs

• PubChem SID: 164247289
• PubChem CID: 18529410

CALCULATED PROPERTIES

• Acid pKa: 2.1702697
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6392894
• LogD (pH = 7.4): 0.63401234
• Log P: 0.63925374
• Molar Refractivity: 77.5543 cm^3
• Polarizability: 31.577618 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Rare Derivatives of Natural Compounds