1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid

C13H13N3O4S — CID 166231449

IUPAC1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
SMILESCn1ccc(S(=O)(=O)N2CC(C(=O)O)c3ccccc32)n1
InChIInChI=1S/C13H13N3O4S/c1-15-7-6-12(14-15)21(19,20)16-8-10(13(17)18)9-4-2-3-5-11(9)16/h2-7,10H,8H2,1H3,(H,17,18)
InChIKeyQRMUQFYSLSGXRP-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.80
Rot. Bonds3

About 1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid

1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid (PubChem CID 166231449) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
PubChem CID166231449
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
SMILESCn1ccc(S(=O)(=O)N2CC(C(=O)O)c3ccccc32)n1
InChIInChI=1S/C13H13N3O4S/c1-15-7-6-12(14-15)21(19,20)16-8-10(13(17)18)9-4-2-3-5-11(9)16/h2-7,10H,8H2,1H3,(H,17,18)
InChIKeyQRMUQFYSLSGXRP-UHFFFAOYSA-N
XLogP0.80
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-methylpyrazol-3-yl)sulfonyl-3-propan-2-yl-2,3-dihydroindole
CID 136537139
methyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate
CID 170021848
1-[(1-methylpyrazol-3-yl)carbamoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80564813
1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid
CID 91643080
(3R)-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
CID 95632093
(3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
CID 95632088
1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 136551723
1-methylsulfonyl-2,3-dihydroindole-3-carboxamide
CID 166050469
1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565784
1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 107971594
1-(1,5-dimethylpyrazole-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691469
4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578840

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid (CID 166231449) is 1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid is Cn1ccc(S(=O)(=O)N2CC(C(=O)O)c3ccccc32)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is QRMUQFYSLSGXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-15-7-6-12(14-15)21(19,20)16-8-10(13(17)18)9-4-2-3-5-11(9)16/h2-7,10H,8H2,1H3,(H,17,18).
What are the key properties of 1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 166231449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).