N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase ID: 348113
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N3O2/c25-18-6-3-4-15(10-18)13-24-9-8-16(14-24)12-22-21(26)20-11-17-5-1-2-7-19(17)23-20/h1-7,10-11,16,23,25H,8-9,12-14H2,(H,22,26)
• InChIKey: GUJPTGSVANNTPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-indole-2-carboxamide
• Synonyms: N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.481764
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.28916284
• LogD (pH = 7.4): 1.4594831
• Log P: 2.3086264
• Molar Refractivity: 103.1599 cm^3
• Polarizability: 40.435635 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.93
• LOG S: -3.67
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 5