1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid

C17H15NO4S — CID 78829266

IUPAC1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN2S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C17H15NO4S/c19-17(20)15-6-7-16-14(12-15)8-10-18(16)23(21,22)11-9-13-4-2-1-3-5-13/h1-7,9,11-12H,8,10H2,(H,19,20)
InChIKeyBZTKZUOEVNWACN-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.75
Rot. Bonds4

About 1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid

1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid (PubChem CID 78829266) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid
PubChem CID78829266
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN2S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C17H15NO4S/c19-17(20)15-6-7-16-14(12-15)8-10-18(16)23(21,22)11-9-13-4-2-1-3-5-13/h1-7,9,11-12H,8,10H2,(H,19,20)
InChIKeyBZTKZUOEVNWACN-UHFFFAOYSA-N
XLogP2.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-formyl-2,3-dihydroindole-5-carboxylic acid
CID 61147748
1-cyclohexylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 61066001
1-(ethylsulfamoyl)-2,3-dihydroindole-5-carboxylic acid
CID 114805400
(Z)-3-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-hydroxyprop-2-enamide
CID 167108218
1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 61062442
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
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737439
methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 47019071
N-benzhydryl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 8777596

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid (CID 78829266) is 1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of 1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is BZTKZUOEVNWACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c19-17(20)15-6-7-16-14(12-15)8-10-18(16)23(21,22)11-9-13-4-2-1-3-5-13/h1-7,9,11-12H,8,10H2,(H,19,20).
What are the key properties of 1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid?
1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethenylsulfonyl)-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 78829266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).