N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-[(2-methylpropanamido)methyl]benzamide

• ChemBase ID: 843537
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1ccc(CNC(=O)C(C)C)cc1)C)C
• Canonical SMILES: O=C(C(C)C)NCc1ccc(cc1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C23H27N3O2/c1-14(2)22(27)24-12-17-5-8-19(9-6-17)23(28)25-13-18-7-10-21-20(11-18)15(3)16(4)26-21/h5-11,14,26H,12-13H2,1-4H3,(H,24,27)(H,25,28)
• InChIKey: MQAUCMGDSHWTSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-[(2-methylpropanamido)methyl]benzamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-[(2-methylpropanamido)methyl]benzamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-[(isobutyrylamino)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.732623
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.771917
• LogD (pH = 7.4): 3.771917
• Log P: 3.771917
• Molar Refractivity: 113.0417 cm^3
• Polarizability: 43.751404 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.19
• LOG S: -4.68
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6