1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid

C13H10BrNO4S2 — CID 61062442

IUPAC1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN2S(=O)(=O)c1sccc1Br
InChIInChI=1S/C13H10BrNO4S2/c14-10-4-6-20-13(10)21(18,19)15-5-3-8-7-9(12(16)17)1-2-11(8)15/h1-2,4,6-7H,3,5H2,(H,16,17)
InChIKeyMSSAFUCVAWJTSX-UHFFFAOYSA-N
MW388.26 g/mol
LogP2.96
Rot. Bonds3

About 1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid

1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid (PubChem CID 61062442) has the molecular formula C13H10BrNO4S2 and a molecular weight of 388.26 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
PubChem CID61062442
Molecular FormulaC13H10BrNO4S2
Molecular Weight388.26 g/mol
Exact Mass386.92
IUPAC Name1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN2S(=O)(=O)c1sccc1Br
InChIInChI=1S/C13H10BrNO4S2/c14-10-4-6-20-13(10)21(18,19)15-5-3-8-7-9(12(16)17)1-2-11(8)15/h1-2,4,6-7H,3,5H2,(H,16,17)
InChIKeyMSSAFUCVAWJTSX-UHFFFAOYSA-N
XLogP2.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinolin-6-amine
CID 61458101
1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 52582833
1-thiophen-3-ylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 146124471
4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
CID 110737435
1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroindole-5-carboxylic acid
CID 60916629
1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 78873415
1-cyclohexylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 61066001
1-(ethylsulfamoyl)-2,3-dihydroindole-5-carboxylic acid
CID 114805400
1-(4-bromophenyl)sulfonyl-N-phenyl-2,3-dihydroindole-5-carboxamide
CID 46262940
1-(3-bromothiophen-2-yl)sulfonylpiperidin-4-one
CID 61074164
1-(benzenesulfonyl)-N-(3-bromophenyl)-2,3-dihydroindole-5-carboxamide
CID 46262859
1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid
CID 78829266

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid (CID 61062442) is 1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is MSSAFUCVAWJTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4S2/c14-10-4-6-20-13(10)21(18,19)15-5-3-8-7-9(12(16)17)1-2-11(8)15/h1-2,4,6-7H,3,5H2,(H,16,17).
What are the key properties of 1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid?
1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 388.26 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 61062442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).