3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid

C45H38F8N4O12 — CID 87892710

IUPAC3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid
SMILESCc1c(CC(=O)NCC(C)C(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(OC(F)(F)F)cc1.Cc1c(CC(=O)NCCC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H20F4N2O6.C22H18F4N2O6/c1-11(22(33)34)10-28-20(31)8-15-12(2)29(18-9-17(24)19(30)7-16(15)18)21(32)13-3-5-14(6-4-13)35-23(25,26)27;1-11-14(9-19(30)27-7-6-20(31)32)15-8-18(29)16(23)10-17(15)28(11)21(33)12-2-4-13(5-3-12)34-22(24,25)26/h3-7,9,11,30H,8,10H2,1-2H3,(H,28,31)(H,33,34);2-5,8,10,29H,6-7,9H2,1H3,(H,27,30)(H,31,32)
InChIKeyJPXWEWIBLWDGAH-UHFFFAOYSA-N
MW978.80 g/mol
LogP7.28
Rot. Bonds14

About 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid

3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid (PubChem CID 87892710) has the molecular formula C45H38F8N4O12 and a molecular weight of 978.80 g/mol. Its IUPAC name is 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid
PubChem CID87892710
Molecular FormulaC45H38F8N4O12
Molecular Weight978.80 g/mol
Exact Mass978.24
IUPAC Name3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid
SMILESCc1c(CC(=O)NCC(C)C(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(OC(F)(F)F)cc1.Cc1c(CC(=O)NCCC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H20F4N2O6.C22H18F4N2O6/c1-11(22(33)34)10-28-20(31)8-15-12(2)29(18-9-17(24)19(30)7-16(15)18)21(32)13-3-5-14(6-4-13)35-23(25,26)27;1-11-14(9-19(30)27-7-6-20(31)32)15-8-18(29)16(23)10-17(15)28(11)21(33)12-2-4-13(5-3-12)34-22(24,25)26/h3-7,9,11,30H,8,10H2,1-2H3,(H,28,31)(H,33,34);2-5,8,10,29H,6-7,9H2,1H3,(H,27,30)(H,31,32)
InChIKeyJPXWEWIBLWDGAH-UHFFFAOYSA-N
XLogP7.28
TPSA235.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500978.80
LogP ≤ 57.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid (CID 87892710) is 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid is Cc1c(CC(=O)NCC(C)C(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(OC(F)(F)F)cc1.Cc1c(CC(=O)NCCC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid?
The InChIKey is JPXWEWIBLWDGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N2O6.C22H18F4N2O6/c1-11(22(33)34)10-28-20(31)8-15-12(2)29(18-9-17(24)19(30)7-16(15)18)21(32)13-3-5-14(6-4-13)35-23(25,26)27;1-11-14(9-19(30)27-7-6-20(31)32)15-8-18(29)16(23)10-17(15)28(11)21(33)12-2-4-13(5-3-12)34-22(24,25)26/h3-7,9,11,30H,8,10H2,1-2H3,(H,28,31)(H,33,34);2-5,8,10,29H,6-7,9H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid?
3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid has a molecular weight of 978.80 g/mol, XLogP of 7.28, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid;3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 87892710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).