3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid

C108H96F12N12O16 — CID 163515937

About 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid

3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 163515937) has the molecular formula C108H96F12N12O16 and a molecular weight of 2046.00 g/mol. Its IUPAC name is 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid
• PubChem CID: 163515937
• Molecular Formula: C108H96F12N12O16
• Molecular Weight: 2046.00 g/mol
• Exact Mass: 2044.69
• IUPAC Name: 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid
• SMILES: C=C1c2ccccc2NC1C(=O)NC(Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)C(=O)O.Cc1c(C(=O)NC(Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)[nH]c2ccccc12.Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)C3=Nc4ccccc4C3C)C(=O)O)cc2)c(=O)n1C
• InChI: InChI=1S/4C27H24F3N3O4/c4*1-14-12-19(27(28,29)30)22(25(35)33(14)3)17-10-8-16(9-11-17)13-21(26(36)37)32-24(34)23-15(2)18-6-4-5-7-20(18)31-23/h2*4-12,21,31H,13H2,1-3H3,(H,32,34)(H,36,37);4-12,15,21H,13H2,1-3H3,(H,32,34)(H,36,37);4-12,21,23,31H,2,13H2,1,3H3,(H,32,34)(H,36,37)
• InChIKey: DGSMRKBRLQJNOL-UHFFFAOYSA-N
• XLogP: 17.57
• TPSA: 409.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2046.00
LogP ≤ 5	17.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid (CID 163515937) is 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid is C=C1c2ccccc2NC1C(=O)NC(Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)C(=O)O.Cc1c(C(=O)NC(Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)[nH]c2ccccc12.Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)C3=Nc4ccccc4C3C)C(=O)O)cc2)c(=O)n1C.

What is the InChIKey of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid?

The InChIKey is DGSMRKBRLQJNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C27H24F3N3O4/c4*1-14-12-19(27(28,29)30)22(25(35)33(14)3)17-10-8-16(9-11-17)13-21(26(36)37)32-24(34)23-15(2)18-6-4-5-7-20(18)31-23/h2*4-12,21,31H,13H2,1-3H3,(H,32,34)(H,36,37);4-12,15,21H,13H2,1-3H3,(H,32,34)(H,36,37);4-12,21,23,31H,2,13H2,1,3H3,(H,32,34)(H,36,37).

What are the key properties of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid?

3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 2046.00 g/mol, XLogP of 17.57, 24 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 163515937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).