N-(2-hydroxyethyl)-5-methoxy-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-indole-2-carboxamide

• ChemBase ID: 849543
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc2c([nH]1)ccc(c2)OC)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-26-18-9-10-19-17(14-18)15-20(22-19)21(25)23(12-13-24)11-5-8-16-6-3-2-4-7-16/h2-10,14-15,22,24H,11-13H2,1H3/b8-5+
• InChIKey: SAOLACKUNIUBJT-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-5-methoxy-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-indole-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-5-methoxy-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-indole-2-carboxamide
• Synonyms: N-(2-hydroxyethyl)-5-methoxy-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.647001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7766168
• LogD (pH = 7.4): 2.7766147
• Log P: 2.7766168
• Molar Refractivity: 103.5805 cm^3
• Polarizability: 40.15666 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -4.4
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 7