N-{3-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}acetamide

• ChemBase ID: 444264
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)CC)C(=O)CCNC(=O)C
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCNC(=O)C
• InChI: InChI=1S/C24H27N3O2/c1-3-17-8-10-18(11-9-17)24-23-20(19-6-4-5-7-21(19)26-23)13-15-27(24)22(29)12-14-25-16(2)28/h4-11,24,26H,3,12-15H2,1-2H3,(H,25,28)
• InChIKey: UGKNDDGIBHYEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}acetamide
• IUPAC Traditional name: N-{3-[1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-oxopropyl}acetamide
• Synonyms: N-{3-[1-(4-ethylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-3-oxopropyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0821905
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0741482
• LogD (pH = 7.4): 3.0741482
• Log P: 3.0741482
• Molar Refractivity: 114.5734 cm^3
• Polarizability: 45.16462 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.09
• LOG S: -5.41
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4