4-[(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)formamido]-N,4-dimethylpentanamide

• ChemBase ID: 661596
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1c2cc(O)ccc2n(c1C)C)(C)C
• InChI: InChI=1S/C18H25N3O3/c1-11-16(13-10-12(22)6-7-14(13)21(11)5)17(24)20-18(2,3)9-8-15(23)19-4/h6-7,10,22H,8-9H2,1-5H3,(H,19,23)(H,20,24)
• InChIKey: RUOFFBMLTMFSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)formamido]-N,4-dimethylpentanamide
• IUPAC Traditional name: 4-[(5-hydroxy-1,2-dimethylindol-3-yl)formamido]-N,4-dimethylpentanamide
• Synonyms: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-5-hydroxy-1,2-dimethyl-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.499698
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3834952
• LogD (pH = 7.4): 1.3801218
• Log P: 1.3835386
• Molar Refractivity: 94.4618 cm^3
• Polarizability: 36.59347 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.86
• LOG S: -1.77
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5