4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid

C23H11ClF5NO3 — CID 121470705

IUPAC4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c32)c(F)c1
InChIInChI=1S/C23H11ClF5NO3/c24-15-5-2-4-14(23(27,28)29)19(15)21(31)13-10-30(20-12(13)3-1-6-16(20)25)18-8-7-11(22(32)33)9-17(18)26/h1-10H,(H,32,33)
InChIKeyZHULVDMTUJSDFL-UHFFFAOYSA-N
MW479.79 g/mol
LogP6.51
Rot. Bonds4

About 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid

4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid (PubChem CID 121470705) has the molecular formula C23H11ClF5NO3 and a molecular weight of 479.79 g/mol. Its IUPAC name is 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid
PubChem CID121470705
Molecular FormulaC23H11ClF5NO3
Molecular Weight479.79 g/mol
Exact Mass479.03
IUPAC Name4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c32)c(F)c1
InChIInChI=1S/C23H11ClF5NO3/c24-15-5-2-4-14(23(27,28)29)19(15)21(31)13-10-30(20-12(13)3-1-6-16(20)25)18-8-7-11(22(32)33)9-17(18)26/h1-10H,(H,32,33)
InChIKeyZHULVDMTUJSDFL-UHFFFAOYSA-N
XLogP6.51
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.79
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid (CID 121470705) is 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c32)c(F)c1.
What is the InChIKey of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid?
The InChIKey is ZHULVDMTUJSDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11ClF5NO3/c24-15-5-2-4-14(23(27,28)29)19(15)21(31)13-10-30(20-12(13)3-1-6-16(20)25)18-8-7-11(22(32)33)9-17(18)26/h1-10H,(H,32,33).
What are the key properties of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid?
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid has a molecular weight of 479.79 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 121470705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).