2,3-dimethyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-7-carboxamide

• ChemBase ID: 453785
• Molecular Formular: C27H31N3O2S
• Molecular Mass: 461.61894
• Monoisotopic Mass: 461.21369825
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C)C)C
• Canonical SMILES: CC(Oc1cccc(c1)CN(Cc1ccsc1)C)CNC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C27H31N3O2S/c1-18(14-28-27(31)25-10-6-9-24-19(2)20(3)29-26(24)25)32-23-8-5-7-21(13-23)15-30(4)16-22-11-12-33-17-22/h5-13,17-18,29H,14-16H2,1-4H3,(H,28,31)
• InChIKey: FVCFJYQHIMKEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-7-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-7-carboxamide
• Synonyms: 2,3-dimethyl-N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.841821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.791389
• LogD (pH = 7.4): 4.564129
• Log P: 5.3662434
• Molar Refractivity: 136.5426 cm^3
• Polarizability: 52.997105 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.15
• LOG S: -6.92
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 9