3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid

C17H13F2NO3 — CID 167824242

IUPAC3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid
SMILESO=C(O)c1cccc(CC(=O)N2CCc3cc(F)c(F)cc32)c1
InChIInChI=1S/C17H13F2NO3/c18-13-8-11-4-5-20(15(11)9-14(13)19)16(21)7-10-2-1-3-12(6-10)17(22)23/h1-3,6,8-9H,4-5,7H2,(H,22,23)
InChIKeyCPWXUBQXFLUPRM-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.79
Rot. Bonds3

About 3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid

3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid (PubChem CID 167824242) has the molecular formula C17H13F2NO3 and a molecular weight of 317.29 g/mol. Its IUPAC name is 3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid
PubChem CID167824242
Molecular FormulaC17H13F2NO3
Molecular Weight317.29 g/mol
Exact Mass317.09
IUPAC Name3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid
SMILESO=C(O)c1cccc(CC(=O)N2CCc3cc(F)c(F)cc32)c1
InChIInChI=1S/C17H13F2NO3/c18-13-8-11-4-5-20(15(11)9-14(13)19)16(21)7-10-2-1-3-12(6-10)17(22)23/h1-3,6,8-9H,4-5,7H2,(H,22,23)
InChIKeyCPWXUBQXFLUPRM-UHFFFAOYSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-difluorophenyl)-1-(6-fluoro-2,3-dihydroindol-1-yl)ethanone
CID 136513866
2-(3-aminophenyl)-1-(6-fluoro-2,3-dihydroindol-1-yl)ethanone
CID 103493820
2-(3-bromophenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 100699588
3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 120691863
1-(6-amino-2,3-dihydroindol-1-yl)-2-(3-methylphenyl)ethanone
CID 62389016
1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-carboxylic acid
CID 154780775
2-(3-fluorophenyl)-1-[5-(1-methylpyrazol-3-yl)-2,3-dihydroindol-1-yl]ethanone
CID 71015740
3-(2,3-dihydroindole-1-carbonyl)benzoic acid
CID 43452867
5-(5,6-difluoro-2,3-dihydroindole-1-carbonyl)thiophene-2-carboxylic acid
CID 154800655
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
2-(3-bromophenyl)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]acetamide
CID 112996350
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid (CID 167824242) is 3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid is O=C(O)c1cccc(CC(=O)N2CCc3cc(F)c(F)cc32)c1.
What is the InChIKey of 3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid?
The InChIKey is CPWXUBQXFLUPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO3/c18-13-8-11-4-5-20(15(11)9-14(13)19)16(21)7-10-2-1-3-12(6-10)17(22)23/h1-3,6,8-9H,4-5,7H2,(H,22,23).
What are the key properties of 3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid?
3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid has a molecular weight of 317.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 167824242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).