2-acetyl-2,3-dihydroindole-1-sulfonic acid

C10H11NO4S — CID 70189483

IUPAC2-acetyl-2,3-dihydroindole-1-sulfonic acid
SMILESCC(=O)C1Cc2ccccc2N1S(=O)(=O)O
InChIInChI=1S/C10H11NO4S/c1-7(12)10-6-8-4-2-3-5-9(8)11(10)16(13,14)15/h2-5,10H,6H2,1H3,(H,13,14,15)
InChIKeyDSGZSTFUYASRCL-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.81
Rot. Bonds2

About 2-acetyl-2,3-dihydroindole-1-sulfonic acid

2-acetyl-2,3-dihydroindole-1-sulfonic acid (PubChem CID 70189483) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-acetyl-2,3-dihydroindole-1-sulfonic acid.

Molecular Properties

Compound Name2-acetyl-2,3-dihydroindole-1-sulfonic acid
PubChem CID70189483
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name2-acetyl-2,3-dihydroindole-1-sulfonic acid
SMILESCC(=O)C1Cc2ccccc2N1S(=O)(=O)O
InChIInChI=1S/C10H11NO4S/c1-7(12)10-6-8-4-2-3-5-9(8)11(10)16(13,14)15/h2-5,10H,6H2,1H3,(H,13,14,15)
InChIKeyDSGZSTFUYASRCL-UHFFFAOYSA-N
XLogP0.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethane;1-(1-methyl-2,3-dihydroindol-2-yl)ethanone
CID 145087569
1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 3486672
(2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 55232020
1-(1-propyl-2,3-dihydroindol-2-yl)ethanone
CID 115106307
(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845565
(2R)-1-(4-acetamidophenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 70189180
1-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydroindole
CID 10519271
(2S)-1-(dipropylsulfamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 154745822
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
1-cyclohexylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 61066000
1-[1-(cyclobutylmethyl)-2,3-dihydroindol-2-yl]ethanone
CID 115106312
(2R)-1-acetyl-N-methyl-2,3-dihydroindole-2-carboxamide
CID 40805370

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2,3-dihydroindole-1-sulfonic acid?
The IUPAC name of 2-acetyl-2,3-dihydroindole-1-sulfonic acid (CID 70189483) is 2-acetyl-2,3-dihydroindole-1-sulfonic acid.
What is the SMILES notation for 2-acetyl-2,3-dihydroindole-1-sulfonic acid?
The canonical SMILES for 2-acetyl-2,3-dihydroindole-1-sulfonic acid is CC(=O)C1Cc2ccccc2N1S(=O)(=O)O.
What is the InChIKey of 2-acetyl-2,3-dihydroindole-1-sulfonic acid?
The InChIKey is DSGZSTFUYASRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-7(12)10-6-8-4-2-3-5-9(8)11(10)16(13,14)15/h2-5,10H,6H2,1H3,(H,13,14,15).
What are the key properties of 2-acetyl-2,3-dihydroindole-1-sulfonic acid?
2-acetyl-2,3-dihydroindole-1-sulfonic acid has a molecular weight of 241.27 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2,3-dihydroindole-1-sulfonic acid is sourced from PubChem (CID 70189483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).