2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid

C43H36F8N2O10 — CID 87898277

IUPAC2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid
SMILESCCc1cc2c(c(F)c1O)c(C(CC)C(=O)O)c(CC)n2C(=O)c1ccc(OC(F)(F)F)cc1.Cc1c(CC(=O)O)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H23F4NO5.C19H13F4NO5/c1-4-12-11-17-19(20(25)21(12)30)18(15(5-2)23(32)33)16(6-3)29(17)22(31)13-7-9-14(10-8-13)34-24(26,27)28;1-9-12(8-15(26)27)16-13(6-7-14(25)17(16)20)24(9)18(28)10-2-4-11(5-3-10)29-19(21,22)23/h7-11,15,30H,4-6H2,1-3H3,(H,32,33);2-7,25H,8H2,1H3,(H,26,27)
InChIKeyPTORQVZUPSOQGD-UHFFFAOYSA-N
MW892.75 g/mol
LogP9.78
Rot. Bonds11

About 2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid

2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid (PubChem CID 87898277) has the molecular formula C43H36F8N2O10 and a molecular weight of 892.75 g/mol. Its IUPAC name is 2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid
PubChem CID87898277
Molecular FormulaC43H36F8N2O10
Molecular Weight892.75 g/mol
Exact Mass892.22
IUPAC Name2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid
SMILESCCc1cc2c(c(F)c1O)c(C(CC)C(=O)O)c(CC)n2C(=O)c1ccc(OC(F)(F)F)cc1.Cc1c(CC(=O)O)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H23F4NO5.C19H13F4NO5/c1-4-12-11-17-19(20(25)21(12)30)18(15(5-2)23(32)33)16(6-3)29(17)22(31)13-7-9-14(10-8-13)34-24(26,27)28;1-9-12(8-15(26)27)16-13(6-7-14(25)17(16)20)24(9)18(28)10-2-4-11(5-3-10)29-19(21,22)23/h7-11,15,30H,4-6H2,1-3H3,(H,32,33);2-7,25H,8H2,1H3,(H,26,27)
InChIKeyPTORQVZUPSOQGD-UHFFFAOYSA-N
XLogP9.78
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.75
LogP ≤ 59.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid (CID 87898277) is 2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid is CCc1cc2c(c(F)c1O)c(C(CC)C(=O)O)c(CC)n2C(=O)c1ccc(OC(F)(F)F)cc1.Cc1c(CC(=O)O)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid?
The InChIKey is PTORQVZUPSOQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4NO5.C19H13F4NO5/c1-4-12-11-17-19(20(25)21(12)30)18(15(5-2)23(32)33)16(6-3)29(17)22(31)13-7-9-14(10-8-13)34-24(26,27)28;1-9-12(8-15(26)27)16-13(6-7-14(25)17(16)20)24(9)18(28)10-2-4-11(5-3-10)29-19(21,22)23/h7-11,15,30H,4-6H2,1-3H3,(H,32,33);2-7,25H,8H2,1H3,(H,26,27).
What are the key properties of 2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid?
2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid has a molecular weight of 892.75 g/mol, XLogP of 9.78, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-diethyl-4-fluoro-5-hydroxy-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanoic acid;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 87898277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).