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

• ChemBase ID: 346907
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C19H23N5O/c1-23-9-7-20-18(23)13-24-8-6-14(12-24)11-21-19(25)17-10-15-4-2-3-5-16(15)22-17/h2-5,7,9-10,14,22H,6,8,11-13H2,1H3,(H,21,25)
• InChIKey: QONUPLDAOQRWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370691
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.70579916
• LogD (pH = 7.4): 0.7688006
• Log P: 1.0535659
• Molar Refractivity: 98.3575 cm^3
• Polarizability: 38.392105 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.03
• LOG S: -3.39
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5