[4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate

C24H22F3NO5 — CID 69485130

IUPAC[4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate
SMILESCOc1ccc2c(c(OC(C)=O)c(C)n2C(=O)c2ccc(OC(F)(F)F)cc2)c1C1CCC1
InChIInChI=1S/C24H22F3NO5/c1-13-22(32-14(2)29)21-18(11-12-19(31-3)20(21)15-5-4-6-15)28(13)23(30)16-7-9-17(10-8-16)33-24(25,26)27/h7-12,15H,4-6H2,1-3H3
InChIKeyLWLVRYVOXRGKJK-UHFFFAOYSA-N
MW461.44 g/mol
LogP5.74
Rot. Bonds5

About [4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate

[4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate (PubChem CID 69485130) has the molecular formula C24H22F3NO5 and a molecular weight of 461.44 g/mol. Its IUPAC name is [4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate.

Molecular Properties

Compound Name[4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate
PubChem CID69485130
Molecular FormulaC24H22F3NO5
Molecular Weight461.44 g/mol
Exact Mass461.15
IUPAC Name[4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate
SMILESCOc1ccc2c(c(OC(C)=O)c(C)n2C(=O)c2ccc(OC(F)(F)F)cc2)c1C1CCC1
InChIInChI=1S/C24H22F3NO5/c1-13-22(32-14(2)29)21-18(11-12-19(31-3)20(21)15-5-4-6-15)28(13)23(30)16-7-9-17(10-8-16)33-24(25,26)27/h7-12,15H,4-6H2,1-3H3
InChIKeyLWLVRYVOXRGKJK-UHFFFAOYSA-N
XLogP5.74
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate?
The IUPAC name of [4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate (CID 69485130) is [4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate.
What is the SMILES notation for [4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate?
The canonical SMILES for [4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate is COc1ccc2c(c(OC(C)=O)c(C)n2C(=O)c2ccc(OC(F)(F)F)cc2)c1C1CCC1.
What is the InChIKey of [4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate?
The InChIKey is LWLVRYVOXRGKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO5/c1-13-22(32-14(2)29)21-18(11-12-19(31-3)20(21)15-5-4-6-15)28(13)23(30)16-7-9-17(10-8-16)33-24(25,26)27/h7-12,15H,4-6H2,1-3H3.
What are the key properties of [4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate?
[4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate has a molecular weight of 461.44 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclobutyl-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate is sourced from PubChem (CID 69485130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).