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

C13H15NO5S — CID 3239436

IUPAC3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid
SMILESCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)O)ccc21
InChIInChI=1S/C13H15NO5S/c1-9(15)14-6-4-10-8-11(2-3-12(10)14)20(18,19)7-5-13(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyPWTILJQVZSJQRY-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.84
Rot. Bonds4

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

3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid (PubChem CID 3239436) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid
PubChem CID3239436
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid
SMILESCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)O)ccc21
InChIInChI=1S/C13H15NO5S/c1-9(15)14-6-4-10-8-11(2-3-12(10)14)20(18,19)7-5-13(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyPWTILJQVZSJQRY-UHFFFAOYSA-N
XLogP0.84
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-hydroxyethylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 117036710
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(4-methylcyclohexyl)propanamide
CID 126459390
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-methylphenyl)propanamide
CID 15997795
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-chlorophenyl)propanamide
CID 20853373
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 15997280
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 20853380
1-acetyl-N-hydroxy-2,3-dihydroindole-5-sulfonamide
CID 82088952
(1-acetyl-2,3-dihydroindol-5-yl)sulfonylformamide
CID 117038028
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide
CID 15993621
1-acetyl-2,3-dihydroindole-5-sulfonohydrazide
CID 43476939
1-acetyl-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydroindole-5-sulfonamide
CID 115902948

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid?
The IUPAC name of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid (CID 3239436) is 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid?
The canonical SMILES for 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid is CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)O)ccc21.
What is the InChIKey of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid?
The InChIKey is PWTILJQVZSJQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-9(15)14-6-4-10-8-11(2-3-12(10)14)20(18,19)7-5-13(16)17/h2-3,8H,4-7H2,1H3,(H,16,17).
What are the key properties of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid?
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid has a molecular weight of 297.33 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 3239436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).