N-[2-(1H-indol-1-yl)ethyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 471152
• Molecular Formular: C29H31N3O3
• Molecular Mass: 469.57474
• Monoisotopic Mass: 469.23654187
• SMILES: n1(ccc2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCCn2ccc3c2cccc3)CCC(=O)N1
• InChI: InChI=1S/C29H31N3O3/c1-35-26-11-10-22(23-7-3-4-8-24(23)26)20-29(16-13-28(34)31-29)15-12-27(33)30-17-19-32-18-14-21-6-2-5-9-25(21)32/h2-11,14,18H,12-13,15-17,19-20H2,1H3,(H,30,33)(H,31,34)
• InChIKey: XNSYIOZTLGGOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7934158
• LogD (pH = 7.4): 3.7934158
• Log P: 3.793416
• Molar Refractivity: 136.4288 cm^3
• Polarizability: 55.305733 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.52
• LOG S: -4.93
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 8