3-[3-({[1-(3,4-dimethylphenyl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 462271
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: n1(cc(c2c1cccc2)CNC(c1cc(c(cc1)C)C)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNC(c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C22H27N3O/c1-15-8-9-18(12-16(15)2)17(3)24-13-19-14-25(11-10-22(23)26)21-7-5-4-6-20(19)21/h4-9,12,14,17,24H,10-11,13H2,1-3H3,(H2,23,26)
• InChIKey: CMXJKCXTDQQFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[1-(3,4-dimethylphenyl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[1-(3,4-dimethylphenyl)ethyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[1-(3,4-dimethylphenyl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.461828
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.76743495
• LogD (pH = 7.4): 1.9135056
• Log P: 3.929977
• Molar Refractivity: 107.0092 cm^3
• Polarizability: 42.509243 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.28
• LOG S: -4.55
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 7