N-({1-[(3,5-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase ID: 547683
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CC(CNC(=O)C=C(C)C)CC1
• Canonical SMILES: CC(=CC(=O)NCC1CCN(C1)Cc1[nH]c2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C21H29N3O/c1-14(2)9-21(25)22-11-17-7-8-24(12-17)13-20-16(4)18-10-15(3)5-6-19(18)23-20/h5-6,9-10,17,23H,7-8,11-13H2,1-4H3,(H,22,25)
• InChIKey: RHVFJKYWCFHOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC Traditional name: N-({1-[(3,5-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide
• Synonyms: N-({1-[(3,5-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.131868
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2622239
• LogD (pH = 7.4): 1.8807808
• Log P: 3.434151
• Molar Refractivity: 105.1941 cm^3
• Polarizability: 41.134335 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.1
• LOG S: -4.32
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5