4-[3-(2,6-dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid

C22H13Cl2F2NO3 — CID 145452963

IUPAC4-[3-(2,6-dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2C=C(C(=O)c3c(Cl)cccc3Cl)C3C=CC=C(F)C32)c(F)c1
InChIInChI=1S/C22H13Cl2F2NO3/c23-14-4-2-5-15(24)19(14)21(28)13-10-27(20-12(13)3-1-6-16(20)25)18-8-7-11(22(29)30)9-17(18)26/h1-10,12,20H,(H,29,30)
InChIKeyQGWPDTXBNJDNPT-UHFFFAOYSA-N
MW448.25 g/mol
LogP5.83
Rot. Bonds4

About 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid

4-[3-(2,6-dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid (PubChem CID 145452963) has the molecular formula C22H13Cl2F2NO3 and a molecular weight of 448.25 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid
PubChem CID145452963
Molecular FormulaC22H13Cl2F2NO3
Molecular Weight448.25 g/mol
Exact Mass447.02
IUPAC Name4-[3-(2,6-dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2C=C(C(=O)c3c(Cl)cccc3Cl)C3C=CC=C(F)C32)c(F)c1
InChIInChI=1S/C22H13Cl2F2NO3/c23-14-4-2-5-15(24)19(14)21(28)13-10-27(20-12(13)3-1-6-16(20)25)18-8-7-11(22(29)30)9-17(18)26/h1-10,12,20H,(H,29,30)
InChIKeyQGWPDTXBNJDNPT-UHFFFAOYSA-N
XLogP5.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.25
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid (CID 145452963) is 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(N2C=C(C(=O)c3c(Cl)cccc3Cl)C3C=CC=C(F)C32)c(F)c1.
What is the InChIKey of 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid?
The InChIKey is QGWPDTXBNJDNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F2NO3/c23-14-4-2-5-15(24)19(14)21(28)13-10-27(20-12(13)3-1-6-16(20)25)18-8-7-11(22(29)30)9-17(18)26/h1-10,12,20H,(H,29,30).
What are the key properties of 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid?
4-[3-(2,6-dichlorobenzoyl)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid has a molecular weight of 448.25 g/mol, XLogP of 5.83, 4 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)-7-fluoro-3a,7a-dihydroindol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 145452963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).