[6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid

C87H72F16N4O20 — CID 173186635

IUPAC[6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid
SMILESCC(=O)Oc1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2cc(C(C)(C)C)c(O)c(F)c12.CC(=O)Oc1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)c(F)c12.Cc1c(C(C(=O)O)C(C)C)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1.Cc1c(C(C(=O)O)C2CCC2)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H19F4NO5.C23H21F4NO5.C22H19F4NO5.C19H13F4NO5/c1-11-17(18(22(31)32)12-3-2-4-12)19-15(9-10-16(29)20(19)24)28(11)21(30)13-5-7-14(8-6-13)33-23(25,26)27;1-11-20(32-12(2)29)17-16(10-15(22(3,4)5)19(30)18(17)24)28(11)21(31)13-6-8-14(9-7-13)33-23(25,26)27;1-10(2)16(21(30)31)17-11(3)27(14-8-9-15(28)19(23)18(14)17)20(29)12-4-6-13(7-5-12)32-22(24,25)26;1-9-17(28-10(2)25)15-13(7-8-14(26)16(15)20)24(9)18(27)11-3-5-12(6-4-11)29-19(21,22)23/h5-10,12,18,29H,2-4H2,1H3,(H,31,32);6-10,30H,1-5H3;4-10,16,28H,1-3H3,(H,30,31);3-8,26H,1-2H3
InChIKeyKSALDGVHYMUPHX-UHFFFAOYSA-N
MW1797.51 g/mol
LogP20.47
Rot. Bonds16

About [6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid

[6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid (PubChem CID 173186635) has the molecular formula C87H72F16N4O20 and a molecular weight of 1797.51 g/mol. Its IUPAC name is [6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name[6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid
PubChem CID173186635
Molecular FormulaC87H72F16N4O20
Molecular Weight1797.51 g/mol
Exact Mass1796.45
IUPAC Name[6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid
SMILESCC(=O)Oc1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2cc(C(C)(C)C)c(O)c(F)c12.CC(=O)Oc1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)c(F)c12.Cc1c(C(C(=O)O)C(C)C)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1.Cc1c(C(C(=O)O)C2CCC2)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H19F4NO5.C23H21F4NO5.C22H19F4NO5.C19H13F4NO5/c1-11-17(18(22(31)32)12-3-2-4-12)19-15(9-10-16(29)20(19)24)28(11)21(30)13-5-7-14(8-6-13)33-23(25,26)27;1-11-20(32-12(2)29)17-16(10-15(22(3,4)5)19(30)18(17)24)28(11)21(31)13-6-8-14(9-7-13)33-23(25,26)27;1-10(2)16(21(30)31)17-11(3)27(14-8-9-15(28)19(23)18(14)17)20(29)12-4-6-13(7-5-12)32-22(24,25)26;1-9-17(28-10(2)25)15-13(7-8-14(26)16(15)20)24(9)18(27)11-3-5-12(6-4-11)29-19(21,22)23/h5-10,12,18,29H,2-4H2,1H3,(H,31,32);6-10,30H,1-5H3;4-10,16,28H,1-3H3,(H,30,31);3-8,26H,1-2H3
InChIKeyKSALDGVHYMUPHX-UHFFFAOYSA-N
XLogP20.47
TPSA333.04 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001797.51
LogP ≤ 520.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze [6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid?
The IUPAC name of [6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid (CID 173186635) is [6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for [6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid?
The canonical SMILES for [6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid is CC(=O)Oc1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2cc(C(C)(C)C)c(O)c(F)c12.CC(=O)Oc1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)c(F)c12.Cc1c(C(C(=O)O)C(C)C)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1.Cc1c(C(C(=O)O)C2CCC2)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid?
The InChIKey is KSALDGVHYMUPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4NO5.C23H21F4NO5.C22H19F4NO5.C19H13F4NO5/c1-11-17(18(22(31)32)12-3-2-4-12)19-15(9-10-16(29)20(19)24)28(11)21(30)13-5-7-14(8-6-13)33-23(25,26)27;1-11-20(32-12(2)29)17-16(10-15(22(3,4)5)19(30)18(17)24)28(11)21(31)13-6-8-14(9-7-13)33-23(25,26)27;1-10(2)16(21(30)31)17-11(3)27(14-8-9-15(28)19(23)18(14)17)20(29)12-4-6-13(7-5-12)32-22(24,25)26;1-9-17(28-10(2)25)15-13(7-8-14(26)16(15)20)24(9)18(27)11-3-5-12(6-4-11)29-19(21,22)23/h5-10,12,18,29H,2-4H2,1H3,(H,31,32);6-10,30H,1-5H3;4-10,16,28H,1-3H3,(H,30,31);3-8,26H,1-2H3.
What are the key properties of [6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid?
[6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid has a molecular weight of 1797.51 g/mol, XLogP of 20.47, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-cyclobutyl-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 173186635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).