[4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid

C65H58F9N3O15 — CID 87896129

IUPAC[4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12.CCCCc1c(O)ccc2c1c(OC(C)=O)c(C)n2C(=O)c1ccc(OC(F)(F)F)cc1.Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/2C23H22F3NO5.C19H14F3NO5/c1-4-12(2)19(22(30)31)20-13(3)27(18-10-7-15(28)11-17(18)20)21(29)14-5-8-16(9-6-14)32-23(24,25)26;1-4-5-6-17-19(29)12-11-18-20(17)21(31-14(3)28)13(2)27(18)22(30)15-7-9-16(10-8-15)32-23(24,25)26;1-10-14(9-17(25)26)15-8-12(24)4-7-16(15)23(10)18(27)11-2-5-13(6-3-11)28-19(20,21)22/h5-12,19,28H,4H2,1-3H3,(H,30,31);7-12,29H,4-6H2,1-3H3;2-8,24H,9H2,1H3,(H,25,26)
InChIKeyKQTLDRVSLFCFSC-UHFFFAOYSA-N
MW1292.17 g/mol
LogP14.84
Rot. Bonds16

About [4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid

[4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid (PubChem CID 87896129) has the molecular formula C65H58F9N3O15 and a molecular weight of 1292.17 g/mol. Its IUPAC name is [4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name[4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid
PubChem CID87896129
Molecular FormulaC65H58F9N3O15
Molecular Weight1292.17 g/mol
Exact Mass1291.37
IUPAC Name[4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12.CCCCc1c(O)ccc2c1c(OC(C)=O)c(C)n2C(=O)c1ccc(OC(F)(F)F)cc1.Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/2C23H22F3NO5.C19H14F3NO5/c1-4-12(2)19(22(30)31)20-13(3)27(18-10-7-15(28)11-17(18)20)21(29)14-5-8-16(9-6-14)32-23(24,25)26;1-4-5-6-17-19(29)12-11-18-20(17)21(31-14(3)28)13(2)27(18)22(30)15-7-9-16(10-8-15)32-23(24,25)26;1-10-14(9-17(25)26)15-8-12(24)4-7-16(15)23(10)18(27)11-2-5-13(6-3-11)28-19(20,21)22/h5-12,19,28H,4H2,1-3H3,(H,30,31);7-12,29H,4-6H2,1-3H3;2-8,24H,9H2,1H3,(H,25,26)
InChIKeyKQTLDRVSLFCFSC-UHFFFAOYSA-N
XLogP14.84
TPSA255.28 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.17
LogP ≤ 514.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of [4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid?
The IUPAC name of [4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid (CID 87896129) is [4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid.
What is the SMILES notation for [4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid?
The canonical SMILES for [4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid is CCC(C)C(C(=O)O)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12.CCCCc1c(O)ccc2c1c(OC(C)=O)c(C)n2C(=O)c1ccc(OC(F)(F)F)cc1.Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid?
The InChIKey is KQTLDRVSLFCFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H22F3NO5.C19H14F3NO5/c1-4-12(2)19(22(30)31)20-13(3)27(18-10-7-15(28)11-17(18)20)21(29)14-5-8-16(9-6-14)32-23(24,25)26;1-4-5-6-17-19(29)12-11-18-20(17)21(31-14(3)28)13(2)27(18)22(30)15-7-9-16(10-8-15)32-23(24,25)26;1-10-14(9-17(25)26)15-8-12(24)4-7-16(15)23(10)18(27)11-2-5-13(6-3-11)28-19(20,21)22/h5-12,19,28H,4H2,1-3H3,(H,30,31);7-12,29H,4-6H2,1-3H3;2-8,24H,9H2,1H3,(H,25,26).
What are the key properties of [4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid?
[4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid has a molecular weight of 1292.17 g/mol, XLogP of 14.84, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoic acid is sourced from PubChem (CID 87896129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).