4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid

C24H15Cl2F2NO3 — CID 134204910

IUPAC4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid
SMILESCCc1c(C(=O)O)ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3c(F)cccc32)c1F
InChIInChI=1S/C24H15Cl2F2NO3/c1-2-12-13(24(31)32)9-10-19(22(12)28)29-11-14(20-17(27)7-4-8-18(20)29)23(30)21-15(25)5-3-6-16(21)26/h3-11H,2H2,1H3,(H,31,32)
InChIKeyPWFXFFZLEYDIHD-UHFFFAOYSA-N
MW474.29 g/mol
LogP6.71
Rot. Bonds5

About 4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid

4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid (PubChem CID 134204910) has the molecular formula C24H15Cl2F2NO3 and a molecular weight of 474.29 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid
PubChem CID134204910
Molecular FormulaC24H15Cl2F2NO3
Molecular Weight474.29 g/mol
Exact Mass473.04
IUPAC Name4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid
SMILESCCc1c(C(=O)O)ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3c(F)cccc32)c1F
InChIInChI=1S/C24H15Cl2F2NO3/c1-2-12-13(24(31)32)9-10-19(22(12)28)29-11-14(20-17(27)7-4-8-18(20)29)23(30)21-15(25)5-3-6-16(21)26/h3-11H,2H2,1H3,(H,31,32)
InChIKeyPWFXFFZLEYDIHD-UHFFFAOYSA-N
XLogP6.71
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.29
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]-3-fluorobenzoic acid
CID 155564665
2-ethyl-3-fluorobenzoic acid
CID 52911005
4-chloro-3-ethyl-2-fluorobenzoic acid
CID 171366815
(2,6-dichlorophenyl)-(2-fluorophenyl)methanone
CID 13127035
4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid
CID 155529423
4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid
CID 122454553
(2-chloro-6-fluorophenyl)-(3,4-diethylphenyl)methanone
CID 115481855
4-[3-(2-chloro-6-cyclopropylbenzoyl)-7-fluoroindol-1-yl]-3-fluorobenzoic acid
CID 121470718
4-chloro-2-ethyl-3-hydroxybenzoic acid
CID 174469710
4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid
CID 155182718
4-fluoro-1-methyl-2-propan-2-ylindole-3-carboxylic acid
CID 84698511
(6-chloro-2,3-difluorophenyl)-(3-chloro-2-methylphenyl)methanone
CID 114275342

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid (CID 134204910) is 4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid is CCc1c(C(=O)O)ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3c(F)cccc32)c1F.
What is the InChIKey of 4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid?
The InChIKey is PWFXFFZLEYDIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F2NO3/c1-2-12-13(24(31)32)9-10-19(22(12)28)29-11-14(20-17(27)7-4-8-18(20)29)23(30)21-15(25)5-3-6-16(21)26/h3-11H,2H2,1H3,(H,31,32).
What are the key properties of 4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid?
4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid has a molecular weight of 474.29 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichlorobenzoyl)-4-fluoroindol-1-yl]-2-ethyl-3-fluorobenzoic acid is sourced from PubChem (CID 134204910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).