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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid
C108H92F12N12O20S — CID 163956810
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid
SMILESCC(=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.Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)C3=Nc4ccccc4C3=S(=O)=O)C(=O)O)cc2)c(=O)n1C.Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3[nH]c4ccccc4c3CO)C(=O)O)cc2)c(=O)n1C
InChIInChI=1S/C28H24F3N3O5.C27H24F3N3O5.C27H24F3N3O4.C26H20F3N3O6S/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;1-14-11-19(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;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;1-13-11-17(26(27,28)29)20(24(34)32(13)2)15-9-7-14(8-10-15)12-19(25(35)36)31-23(33)21-22(39(37)38)16-5-3-4-6-18(16)30-21/h4-12,21,32H,13H2,1-3H3,(H,33,36)(H,38,39);3-11,21,31,34H,12-13H2,1-2H3,(H,32,35)(H,37,38);4-12,21,31H,13H2,1-3H3,(H,32,34)(H,36,37);3-11,19H,12H2,1-2H3,(H,31,33)(H,35,36)
InChIKeySEBUJOBYINSPTF-UHFFFAOYSA-N
MW2138.03 g/mol
LogP15.54
Rot. Bonds26
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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid (PubChem CID 163956810) has the molecular formula C108H92F12N12O20S and a molecular weight of 2138.03 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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid |
|---|---|
| PubChem CID | 163956810 |
| Molecular Formula | C108H92F12N12O20S |
| Molecular Weight | 2138.03 g/mol |
| Exact Mass | 2136.61 |
| 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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid |
| SMILES | 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.Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)C3=Nc4ccccc4C3=S(=O)=O)C(=O)O)cc2)c(=O)n1C.Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3[nH]c4ccccc4c3CO)C(=O)O)cc2)c(=O)n1C |
| InChI | InChI=1S/C28H24F3N3O5.C27H24F3N3O5.C27H24F3N3O4.C26H20F3N3O6S/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;1-14-11-19(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;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;1-13-11-17(26(27,28)29)20(24(34)32(13)2)15-9-7-14(8-10-15)12-19(25(35)36)31-23(33)21-22(39(37)38)16-5-3-4-6-18(16)30-21/h4-12,21,32H,13H2,1-3H3,(H,33,36)(H,38,39);3-11,21,31,34H,12-13H2,1-2H3,(H,32,35)(H,37,38);4-12,21,31H,13H2,1-3H3,(H,32,34)(H,36,37);3-11,19H,12H2,1-2H3,(H,31,33)(H,35,36) |
| InChIKey | SEBUJOBYINSPTF-UHFFFAOYSA-N |
| XLogP | 15.54 |
| TPSA | 484.77 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 153 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2138.03 |
| LogP ≤ 5 | 15.54 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 21 |
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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid (CID 163956810) 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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid is 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.Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)C3=Nc4ccccc4C3=S(=O)=O)C(=O)O)cc2)c(=O)n1C.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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid?
The InChIKey is SEBUJOBYINSPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O5.C27H24F3N3O5.C27H24F3N3O4.C26H20F3N3O6S/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;1-14-11-19(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;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;1-13-11-17(26(27,28)29)20(24(34)32(13)2)15-9-7-14(8-10-15)12-19(25(35)36)31-23(33)21-22(39(37)38)16-5-3-4-6-18(16)30-21/h4-12,21,32H,13H2,1-3H3,(H,33,36)(H,38,39);3-11,21,31,34H,12-13H2,1-2H3,(H,32,35)(H,37,38);4-12,21,31H,13H2,1-3H3,(H,32,34)(H,36,37);3-11,19H,12H2,1-2H3,(H,31,33)(H,35,36).
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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid has a molecular weight of 2138.03 g/mol, XLogP of 15.54, 26 rotatable bonds, 12 hydrogen bond donors, and 21 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-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 163956810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163956810 — identifiers, structure, computed properties (public domain)
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