1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid

C12H15NO4S — CID 113382378

IUPAC1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid
SMILESCCCS(=O)(=O)N1CCc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H15NO4S/c1-2-7-18(16,17)13-6-5-9-3-4-10(12(14)15)8-11(9)13/h3-4,8H,2,5-7H2,1H3,(H,14,15)
InChIKeyYWJVYQNCJCDPCF-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.49
Rot. Bonds4

About 1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid

1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid (PubChem CID 113382378) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid.

Molecular Properties

Compound Name1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid
PubChem CID113382378
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid
SMILESCCCS(=O)(=O)N1CCc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H15NO4S/c1-2-7-18(16,17)13-6-5-9-3-4-10(12(14)15)8-11(9)13/h3-4,8H,2,5-7H2,1H3,(H,14,15)
InChIKeyYWJVYQNCJCDPCF-UHFFFAOYSA-N
XLogP1.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(methylsulfamoyl)-2,3-dihydroindole-6-carboxylic acid
CID 114807060
1-cyclopropylsulfonyl-2,3-dihydroindole-6-carboxylic acid
CID 113382377
1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 43142373
N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)butanamide
CID 27620897
2,2-dimethyl-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)propanamide
CID 27636751
5-iodo-1-propylsulfonyl-2,3-dihydroindole
CID 129452194
3,5-dimethyl-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide
CID 27636882
1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid
CID 113382365
1-(2-methoxyphenyl)-3-(1-propylsulfonyl-2,3-dihydroindol-6-yl)urea
CID 46386154
1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
CID 102662170
1-(ethylsulfamoyl)-2,3-dihydroindole-5-carboxylic acid
CID 114805400
1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid
CID 162309885

Frequently Asked Questions

What is the IUPAC name of 1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid?
The IUPAC name of 1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid (CID 113382378) is 1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid.
What is the SMILES notation for 1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid?
The canonical SMILES for 1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid is CCCS(=O)(=O)N1CCc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid?
The InChIKey is YWJVYQNCJCDPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-7-18(16,17)13-6-5-9-3-4-10(12(14)15)8-11(9)13/h3-4,8H,2,5-7H2,1H3,(H,14,15).
What are the key properties of 1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid?
1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 113382378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).