3-ethyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-indole-2-carboxamide

• ChemBase ID: 464442
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C18H24N4O2/c1-2-13-14-6-3-4-7-15(14)21-17(13)18(24)20-8-5-10-22-11-9-19-16(23)12-22/h3-4,6-7,21H,2,5,8-12H2,1H3,(H,19,23)(H,20,24)
• InChIKey: UGCDTJXNTQTRKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 3-ethyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-indole-2-carboxamide
• Synonyms: 3-ethyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328991
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.06254157
• LogD (pH = 7.4): 0.790666
• Log P: 0.82611144
• Molar Refractivity: 94.3583 cm^3
• Polarizability: 36.872276 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.31
• LOG S: -2.71
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6