2,2-dimethyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}cyclopropane-1-carboxylic acid

• ChemBase ID: 225283
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: C1(C(C1C(=O)O)C(=O)N1Cc2c([nH]c3c2cccc3)CC1)(C)C
• Canonical SMILES: OC(=O)C1C(C1(C)C)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H20N2O3/c1-18(2)14(15(18)17(22)23)16(21)20-8-7-13-11(9-20)10-5-3-4-6-12(10)19-13/h3-6,14-15,19H,7-9H2,1-2H3,(H,22,23)
• InChIKey: HPVJYDOAPSFAGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-3-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}cyclopropane-1-carboxylic acid

Database IDs

• PubChem SID: 164281193
• PubChem CID: 56763497

CALCULATED PROPERTIES

• Acid pKa: 4.393614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42361346
• LogD (pH = 7.4): -1.3318248
• Log P: 1.561094
• Molar Refractivity: 85.9187 cm^3
• Polarizability: 34.198708 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds