3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid

C21H18N2O7S — CID 155461978

IUPAC3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCC(=O)OC1(C(=O)O)CCN(c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)C1=O
InChIInChI=1S/C21H18N2O7S/c1-14(24)30-21(20(26)27)10-12-22(19(21)25)16-7-8-18-15(13-16)9-11-23(18)31(28,29)17-5-3-2-4-6-17/h2-9,11,13H,10,12H2,1H3,(H,26,27)
InChIKeyLLHONJWOXBRPIJ-UHFFFAOYSA-N
MW442.45 g/mol
LogP2.00
Rot. Bonds5

About 3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid

3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 155461978) has the molecular formula C21H18N2O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is 3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid
PubChem CID155461978
Molecular FormulaC21H18N2O7S
Molecular Weight442.45 g/mol
Exact Mass442.08
IUPAC Name3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCC(=O)OC1(C(=O)O)CCN(c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)C1=O
InChIInChI=1S/C21H18N2O7S/c1-14(24)30-21(20(26)27)10-12-22(19(21)25)16-7-8-18-15(13-16)9-11-23(18)31(28,29)17-5-3-2-4-6-17/h2-9,11,13H,10,12H2,1H3,(H,26,27)
InChIKeyLLHONJWOXBRPIJ-UHFFFAOYSA-N
XLogP2.00
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole
CID 158353083
4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylic acid
CID 22174836
1-(benzenesulfonyl)-N,N-dimethylindol-5-amine
CID 162661549
1-(4-phenylphenyl)sulfonyl-5-piperazin-1-ylindole;dihydrochloride
CID 139997494
[1-(benzenesulfonyl)indol-5-yl]-[1-(benzenesulfonyl)-5-morpholin-4-ylindol-2-yl]methanol
CID 121485497
[3-hydroxy-1-(1-methylsulfonylindol-5-yl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
CID 118570376
5-indol-1-yl-1-(4-methylphenyl)sulfonylindole
CID 177408616
1-(benzenesulfonyl)-5-(4-fluorophenyl)indole
CID 164547009
methyl 1-(benzenesulfonyl)indole-6-carboxylate
CID 54598082
1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole
CID 124563441
5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride
CID 69049725
N-(2-aminophenyl)-1-(4-phenylphenyl)sulfonylindole-5-carboxamide
CID 126556225

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid (CID 155461978) is 3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid is CC(=O)OC1(C(=O)O)CCN(c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)C1=O.
What is the InChIKey of 3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is LLHONJWOXBRPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7S/c1-14(24)30-21(20(26)27)10-12-22(19(21)25)16-7-8-18-15(13-16)9-11-23(18)31(28,29)17-5-3-2-4-6-17/h2-9,11,13H,10,12H2,1H3,(H,26,27).
What are the key properties of 3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid?
3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 442.45 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-1-[1-(benzenesulfonyl)indol-5-yl]-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155461978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).