4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid

C17H15NO5S — CID 110737435

IUPAC4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
SMILESCC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO5S/c1-11(19)13-4-7-16-14(10-13)8-9-18(16)24(22,23)15-5-2-12(3-6-15)17(20)21/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyPFSPQYGJWCHFCV-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.34
Rot. Bonds4

About 4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid

4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid (PubChem CID 110737435) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is 4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
PubChem CID110737435
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
SMILESCC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO5S/c1-11(19)13-4-7-16-14(10-13)8-9-18(16)24(22,23)15-5-2-12(3-6-15)17(20)21/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyPFSPQYGJWCHFCV-UHFFFAOYSA-N
XLogP2.34
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737425
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 78873415
1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737439
1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 52582833
1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
CID 102662170
1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroindole-5-carboxylic acid
CID 60916629
1-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 102662224
1-thiophen-3-ylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 146124471
1-[1-(cyclopropylmethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
CID 102662186
ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate
CID 102662175
1-(4-bromophenyl)sulfonyl-N-phenyl-2,3-dihydroindole-5-carboxamide
CID 46262940

Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid (CID 110737435) is 4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid is CC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid?
The InChIKey is PFSPQYGJWCHFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-11(19)13-4-7-16-14(10-13)8-9-18(16)24(22,23)15-5-2-12(3-6-15)17(20)21/h2-7,10H,8-9H2,1H3,(H,20,21).
What are the key properties of 4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid?
4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid has a molecular weight of 345.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 110737435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).