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

• ChemBase ID: 635160
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C16H20N2O2/c1-10(2)16-15-12(7-8-18(16)9-14(19)20)11-5-3-4-6-13(11)17-15/h3-6,10,16-17H,7-9H2,1-2H3,(H,19,20)
• InChIKey: KYAIAELSBSJIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]acetic acid
• IUPAC Traditional name: {1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetic acid
• Synonyms: (1-isopropyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.98808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06589196
• LogD (pH = 7.4): 0.028923748
• Log P: 0.06599051
• Molar Refractivity: 78.3733 cm^3
• Polarizability: 31.499212 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.0
• LOG S: -4.11
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3