N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase ID: 691494
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc2c([nH]1)cccc2)Cc1sccc1C)C
• InChI: InChI=1S/C19H23N3OS/c1-14-8-11-24-18(14)13-22(10-9-21(2)3)19(23)17-12-15-6-4-5-7-16(15)20-17/h4-8,11-12,20H,9-10,13H2,1-3H3
• InChIKey: OPFBICIWFVVSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.31967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60558754
• LogD (pH = 7.4): 2.3610528
• Log P: 3.4594219
• Molar Refractivity: 100.4566 cm^3
• Polarizability: 39.117184 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.8
• LOG S: -4.93
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 6