1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid

C13H15NO4S — CID 113382464

IUPAC1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(C1CCS(=O)(=O)C1)CC2
InChIInChI=1S/C13H15NO4S/c15-13(16)10-2-1-9-3-5-14(12(9)7-10)11-4-6-19(17,18)8-11/h1-2,7,11H,3-6,8H2,(H,15,16)
InChIKeyRHTJSWMNAVZXME-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.93
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid

1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid (PubChem CID 113382464) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid
PubChem CID113382464
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(C1CCS(=O)(=O)C1)CC2
InChIInChI=1S/C13H15NO4S/c15-13(16)10-2-1-9-3-5-14(12(9)7-10)11-4-6-19(17,18)8-11/h1-2,7,11H,3-6,8H2,(H,15,16)
InChIKeyRHTJSWMNAVZXME-UHFFFAOYSA-N
XLogP0.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 51887690
1-cyclohex-2-en-1-yl-2,3-dihydroindole-6-carboxylic acid
CID 114620486
4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid
CID 52983630
1-cyclopropylsulfonyl-2,3-dihydroindole-6-carboxylic acid
CID 113382377
1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903025
1-acetyl-2,3-dihydroindole-6-carboxylic acid
CID 82609550
N-(1-cyclohexyl-2,3-dihydroindol-6-yl)-2,2,2-trifluoroacetamide
CID 142743429
1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid
CID 63924349
1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid
CID 63922366
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 24689706
2,3-dihydroindol-1-yl-[2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone
CID 121067525
5-(2,3-dihydroindole-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109106502

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid (CID 113382464) is 1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid is O=C(O)c1ccc2c(c1)N(C1CCS(=O)(=O)C1)CC2.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid?
The InChIKey is RHTJSWMNAVZXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-13(16)10-2-1-9-3-5-14(12(9)7-10)11-4-6-19(17,18)8-11/h1-2,7,11H,3-6,8H2,(H,15,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 113382464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).