[4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid

C68H61F12N3O12 — CID 87896003

IUPAC[4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)c1c(C)n(C(=O)c2ccc(C(F)(F)F)cc2)c2cc(F)c(OC)cc12.CCCCc1c(OC)c(F)cc2c1c(OC(C)=O)c(C)n2C(=O)c1ccc(C(F)(F)F)cc1.COc1cc2c(OC(C)=O)c(C)n(C(=O)c3ccc(C(F)(F)F)cc3)c2cc1F
InChIInChI=1S/2C24H23F4NO4.C20H15F4NO4/c1-5-12(2)20(23(31)32)21-13(3)29(18-11-17(25)19(33-4)10-16(18)21)22(30)14-6-8-15(9-7-14)24(26,27)28;1-5-6-7-17-20-19(12-18(25)22(17)32-4)29(13(2)21(20)33-14(3)30)23(31)15-8-10-16(11-9-15)24(26,27)28;1-10-18(29-11(2)26)14-8-17(28-3)15(21)9-16(14)25(10)19(27)12-4-6-13(7-5-12)20(22,23)24/h6-12,20H,5H2,1-4H3,(H,31,32);8-12H,5-7H2,1-4H3;4-9H,1-3H3
InChIKeyFENSJXPZBUYLFX-UHFFFAOYSA-N
MW1340.22 g/mol
LogP16.82
Rot. Bonds15

About [4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid

[4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid (PubChem CID 87896003) has the molecular formula C68H61F12N3O12 and a molecular weight of 1340.22 g/mol. Its IUPAC name is [4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name[4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid
PubChem CID87896003
Molecular FormulaC68H61F12N3O12
Molecular Weight1340.22 g/mol
Exact Mass1339.41
IUPAC Name[4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)c1c(C)n(C(=O)c2ccc(C(F)(F)F)cc2)c2cc(F)c(OC)cc12.CCCCc1c(OC)c(F)cc2c1c(OC(C)=O)c(C)n2C(=O)c1ccc(C(F)(F)F)cc1.COc1cc2c(OC(C)=O)c(C)n(C(=O)c3ccc(C(F)(F)F)cc3)c2cc1F
InChIInChI=1S/2C24H23F4NO4.C20H15F4NO4/c1-5-12(2)20(23(31)32)21-13(3)29(18-11-17(25)19(33-4)10-16(18)21)22(30)14-6-8-15(9-7-14)24(26,27)28;1-5-6-7-17-20-19(12-18(25)22(17)32-4)29(13(2)21(20)33-14(3)30)23(31)15-8-10-16(11-9-15)24(26,27)28;1-10-18(29-11(2)26)14-8-17(28-3)15(21)9-16(14)25(10)19(27)12-4-6-13(7-5-12)20(22,23)24/h6-12,20H,5H2,1-4H3,(H,31,32);8-12H,5-7H2,1-4H3;4-9H,1-3H3
InChIKeyFENSJXPZBUYLFX-UHFFFAOYSA-N
XLogP16.82
TPSA183.59 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.22
LogP ≤ 516.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze [4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid with MolForge

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Related Compounds

[4-Fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2,6-dimethylindol-3-yl] acetate
CID 69485092
[1-(3,4-Difluorobenzoyl)-4-ethyl-5-hydroxy-2-methylindol-3-yl] acetate
CID 69485127
[4-Cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate
CID 69485130
[4-Fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate
CID 69485223
[4-[(2S)-butan-2-yl]-6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate
CID 69485422
[4-[(2R)-butan-2-yl]-6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate
CID 69485435
2-[4-Fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid
CID 69485500
[4-Ethyl-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate
CID 69485531
[4-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate
CID 69485532
[6-[(2R)-butan-2-yl]-1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl] acetate
CID 69485541
[1-[4-(Difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methyl-4-propan-2-ylindol-3-yl] acetate
CID 69485648
[6-Fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)-4-propylindol-3-yl] acetate
CID 69485708

Frequently Asked Questions

What is the IUPAC name of [4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid?
The IUPAC name of [4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid (CID 87896003) is [4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid.
What is the SMILES notation for [4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid?
The canonical SMILES for [4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid is CCC(C)C(C(=O)O)c1c(C)n(C(=O)c2ccc(C(F)(F)F)cc2)c2cc(F)c(OC)cc12.CCCCc1c(OC)c(F)cc2c1c(OC(C)=O)c(C)n2C(=O)c1ccc(C(F)(F)F)cc1.COc1cc2c(OC(C)=O)c(C)n(C(=O)c3ccc(C(F)(F)F)cc3)c2cc1F.
What is the InChIKey of [4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid?
The InChIKey is FENSJXPZBUYLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H23F4NO4.C20H15F4NO4/c1-5-12(2)20(23(31)32)21-13(3)29(18-11-17(25)19(33-4)10-16(18)21)22(30)14-6-8-15(9-7-14)24(26,27)28;1-5-6-7-17-20-19(12-18(25)22(17)32-4)29(13(2)21(20)33-14(3)30)23(31)15-8-10-16(11-9-15)24(26,27)28;1-10-18(29-11(2)26)14-8-17(28-3)15(21)9-16(14)25(10)19(27)12-4-6-13(7-5-12)20(22,23)24/h6-12,20H,5H2,1-4H3,(H,31,32);8-12H,5-7H2,1-4H3;4-9H,1-3H3.
What are the key properties of [4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid?
[4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid has a molecular weight of 1340.22 g/mol, XLogP of 16.82, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl] acetate;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-3-methylpentanoic acid is sourced from PubChem (CID 87896003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).