(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid

C106H90BrF13N12O18 — CID 163939434

About (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid

(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 163939434) has the molecular formula C106H90BrF13N12O18 and a molecular weight of 2146.83 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
• PubChem CID: 163939434
• Molecular Formula: C106H90BrF13N12O18
• Molecular Weight: 2146.83 g/mol
• Exact Mass: 2144.55
• IUPAC Name: (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
• SMILES: COc1c(C(=O)N[C@@H](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(C[C@H](NC(=O)c3[nH]c4ccccc4c3Br)C(=O)O)cc2)c(=O)n1C.Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3CO)C(=O)O)cc2)c(=O)n1C.Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3F)C(=O)O)cc2)c(=O)n1C
• InChI: InChI=1S/2C27H24F3N3O5.C26H21BrF3N3O4.C26H21F4N3O4/c1-14-12-18(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(38-3)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;2*1-13-11-17(26(28,29)30)20(24(35)33(13)2)15-9-7-14(8-10-15)12-19(25(36)37)32-23(34)22-21(27)16-5-3-4-6-18(16)31-22/h4-12,20,31H,13H2,1-3H3,(H,32,34)(H,36,37);3-11,21,31,34H,12-13H2,1-2H3,(H,32,35)(H,37,38);2*3-11,19,31H,12H2,1-2H3,(H,32,34)(H,36,37)/t20-;21-;2*19-/m0000/s1
• InChIKey: RPSJYLWDANNEHU-YHEKWRAOSA-N
• XLogP: 17.55
• TPSA: 446.22 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2146.83
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	13
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 (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?

The IUPAC name of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid (CID 163939434) is (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?

The canonical SMILES for (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid is COc1c(C(=O)N[C@@H](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(C[C@H](NC(=O)c3[nH]c4ccccc4c3Br)C(=O)O)cc2)c(=O)n1C.Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3CO)C(=O)O)cc2)c(=O)n1C.Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3F)C(=O)O)cc2)c(=O)n1C.

What is the InChIKey of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?

The InChIKey is RPSJYLWDANNEHU-YHEKWRAOSA-N. The full InChI is InChI=1S/2C27H24F3N3O5.C26H21BrF3N3O4.C26H21F4N3O4/c1-14-12-18(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(38-3)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;2*1-13-11-17(26(28,29)30)20(24(35)33(13)2)15-9-7-14(8-10-15)12-19(25(36)37)32-23(34)22-21(27)16-5-3-4-6-18(16)31-22/h4-12,20,31H,13H2,1-3H3,(H,32,34)(H,36,37);3-11,21,31,34H,12-13H2,1-2H3,(H,32,35)(H,37,38);2*3-11,19,31H,12H2,1-2H3,(H,32,34)(H,36,37)/t20-;21-;2*19-/m0000/s1.

What are the key properties of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?

(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 2146.83 g/mol, XLogP of 17.55, 26 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 163939434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).