4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-2-carboxylic acid

• ChemBase ID: 538899
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CC(C(=O)O)NCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-9-11-7-10(23-2)3-4-12(11)18-14(9)15(20)19-6-5-17-13(8-19)16(21)22/h3-4,7,13,17-18H,5-6,8H2,1-2H3,(H,21,22)
• InChIKey: MVDYWMLIKRONOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-2-carboxylic acid
• Synonyms: 4-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5423872
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6576824
• LogD (pH = 7.4): -1.7760736
• Log P: -1.6565444
• Molar Refractivity: 83.9835 cm^3
• Polarizability: 33.18202 Å^3
• Polar Surface Area: 94.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.5
• LOG S: -4.47
• Polar Surface Area: 94.66 Å^2
• Rotatable Bonds: 3