4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid

C23H16ClF4NO3 — CID 73388363

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1
InChIInChI=1S/C23H16ClF4NO3/c24-16-4-1-3-15(23(26,27)28)20(16)21(30)29-11-14(19-17(25)5-2-6-18(19)29)12-7-9-13(10-8-12)22(31)32/h1-7,11,13H,8-10H2,(H,31,32)
InChIKeyPMCCAYCNHYFKOT-UHFFFAOYSA-N
MW465.83 g/mol
LogP6.41
Rot. Bonds3

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 73388363) has the molecular formula C23H16ClF4NO3 and a molecular weight of 465.83 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID73388363
Molecular FormulaC23H16ClF4NO3
Molecular Weight465.83 g/mol
Exact Mass465.08
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1
InChIInChI=1S/C23H16ClF4NO3/c24-16-4-1-3-15(23(26,27)28)20(16)21(30)29-11-14(19-17(25)5-2-6-18(19)29)12-7-9-13(10-8-12)22(31)32/h1-7,11,13H,8-10H2,(H,31,32)
InChIKeyPMCCAYCNHYFKOT-UHFFFAOYSA-N
XLogP6.41
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.83
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 73388363) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PMCCAYCNHYFKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4NO3/c24-16-4-1-3-15(23(26,27)28)20(16)21(30)29-11-14(19-17(25)5-2-6-18(19)29)12-7-9-13(10-8-12)22(31)32/h1-7,11,13H,8-10H2,(H,31,32).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 465.83 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 73388363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).