N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-pyrrol-1-yl)acetamide

• ChemBase ID: 510064
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(CNC(=O)Cn2cccc2)CC1
• Canonical SMILES: O=C(Cn1cccc1)NCC1CCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N4O/c25-20(15-23-8-3-4-9-23)21-12-16-7-10-24(13-16)14-18-11-17-5-1-2-6-19(17)22-18/h1-6,8-9,11,16,22H,7,10,12-15H2,(H,21,25)
• InChIKey: XWZOIDVQZMIVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-pyrrol-1-yl)acetamide
• IUPAC Traditional name: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(pyrrol-1-yl)acetamide
• Synonyms: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-pyrrol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.390427
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.98082244
• LogD (pH = 7.4): 0.74187917
• Log P: 1.999154
• Molar Refractivity: 99.6629 cm^3
• Polarizability: 39.601883 Å^3
• Polar Surface Area: 53.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.65
• LOG S: -3.06
• Polar Surface Area: 53.06 Å^2
• Rotatable Bonds: 6