2-(dimethylamino)-N-[2-(1H-indol-1-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 704345
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCn1ccc2c1cccc2)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCn1ccc2c1cccc2)C
• InChI: InChI=1S/C22H25N3O/c1-24(2)22(15-18-8-3-4-9-19(18)16-22)21(26)23-12-14-25-13-11-17-7-5-6-10-20(17)25/h3-11,13H,12,14-16H2,1-2H3,(H,23,26)
• InChIKey: XRLWGFJPNOAAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-[2-(1H-indol-1-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-N-[2-(indol-1-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-(dimethylamino)-N-[2-(1H-indol-1-yl)ethyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2953497
• LogD (pH = 7.4): 3.020714
• Log P: 3.5499823
• Molar Refractivity: 105.251 cm^3
• Polarizability: 41.93175 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.85
• LOG S: -4.12
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4