2-[N-methyl-1-(3,4,7-trimethyl-1H-indol-2-yl)formamido]-2-(pyridin-3-yl)acetic acid

• ChemBase ID: 320081
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(C(C(=O)O)c1cnccc1)C
• Canonical SMILES: OC(=O)C(N(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C)c1cccnc1
• InChI: InChI=1S/C20H21N3O3/c1-11-7-8-12(2)16-15(11)13(3)17(22-16)19(24)23(4)18(20(25)26)14-6-5-9-21-10-14/h5-10,18,22H,1-4H3,(H,25,26)
• InChIKey: FITZMYFYKCEATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-methyl-1-(3,4,7-trimethyl-1H-indol-2-yl)formamido]-2-(pyridin-3-yl)acetic acid
• IUPAC Traditional name: [N-methyl-1-(3,4,7-trimethyl-1H-indol-2-yl)formamido](pyridin-3-yl)acetic acid
• Synonyms: {methyl[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]amino}(3-pyridinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.670008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.450426
• LogD (pH = 7.4): -0.13162912
• Log P: 2.1049337
• Molar Refractivity: 99.303 cm^3
• Polarizability: 38.384884 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -1.75
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4