2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)

C163H142F18N18O27S — CID 163654755

About 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)

2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) (PubChem CID 163654755) has the molecular formula C163H142F18N18O27S and a molecular weight of 3159.06 g/mol. Its IUPAC name is 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid).

Molecular Properties

• Compound Name: 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)
• PubChem CID: 163654755
• Molecular Formula: C163H142F18N18O27S
• Molecular Weight: 3159.06 g/mol
• Exact Mass: 3156.97
• IUPAC Name: 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)
• SMILES: C=S(=O)=C1C(C(=O)NC(Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)=Nc2ccccc21.CC(=O)c1c(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.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[nH]c4ccccc4c3CO)C(=O)O)cc2)c(=O)n1C
• InChI: InChI=1S/C28H24F3N3O5.C27H22F3N3O5S.C27H24F3N3O5.3C27H24F3N3O4/c1-14-12-19(28(29,30)31)23(26(37)34(14)3)17-10-8-16(9-11-17)13-21(27(38)39)33-25(36)24-22(15(2)35)18-6-4-5-7-20(18)32-24;1-14-12-18(27(28,29)30)21(25(35)33(14)2)16-10-8-15(9-11-16)13-20(26(36)37)32-24(34)22-23(39(3)38)17-6-4-5-7-19(17)31-22;1-14-11-19(27(28,29)30)22(25(36)33(14)2)16-9-7-15(8-10-16)12-21(26(37)38)32-24(35)23-18(13-34)17-5-3-4-6-20(17)31-23;3*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/h4-12,21,32H,13H2,1-3H3,(H,33,36)(H,38,39);4-12,20H,3,13H2,1-2H3,(H,32,34)(H,36,37);3-11,21,31,34H,12-13H2,1-2H3,(H,32,35)(H,37,38);3*4-12,21,31H,13H2,1-3H3,(H,32,34)(H,36,37)
• InChIKey: IPFSNBLCCYBUMG-UHFFFAOYSA-N
• XLogP: 25.03
• TPSA: 676.08 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3159.06
LogP ≤ 5	25.03
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?

The IUPAC name of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) (CID 163654755) is 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid).

What is the SMILES notation for 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?

The canonical SMILES for 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) is C=S(=O)=C1C(C(=O)NC(Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)=Nc2ccccc21.CC(=O)c1c(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.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[nH]c4ccccc4c3CO)C(=O)O)cc2)c(=O)n1C.

What is the InChIKey of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?

The InChIKey is IPFSNBLCCYBUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O5.C27H22F3N3O5S.C27H24F3N3O5.3C27H24F3N3O4/c1-14-12-19(28(29,30)31)23(26(37)34(14)3)17-10-8-16(9-11-17)13-21(27(38)39)33-25(36)24-22(15(2)35)18-6-4-5-7-20(18)32-24;1-14-12-18(27(28,29)30)21(25(35)33(14)2)16-10-8-15(9-11-16)13-20(26(36)37)32-24(34)22-23(39(3)38)17-6-4-5-7-19(17)31-22;1-14-11-19(27(28,29)30)22(25(36)33(14)2)16-9-7-15(8-10-16)12-21(26(37)38)32-24(35)23-18(13-34)17-5-3-4-6-20(17)31-23;3*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/h4-12,21,32H,13H2,1-3H3,(H,33,36)(H,38,39);4-12,20H,3,13H2,1-2H3,(H,32,34)(H,36,37);3-11,21,31,34H,12-13H2,1-2H3,(H,32,35)(H,37,38);3*4-12,21,31H,13H2,1-3H3,(H,32,34)(H,36,37).

What are the key properties of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?

2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) has a molecular weight of 3159.06 g/mol, XLogP of 25.03, 38 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) is sourced from PubChem (CID 163654755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).