3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid

C10H11NO4S — CID 163364867

IUPAC3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid
SMILESCS(=O)(=O)C1CN(C(=O)O)c2ccccc21
InChIInChI=1S/C10H11NO4S/c1-16(14,15)9-6-11(10(12)13)8-5-3-2-4-7(8)9/h2-5,9H,6H2,1H3,(H,12,13)
InChIKeyYWBAEWXDVYTHLW-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.27
Rot. Bonds1

About 3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid

3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid (PubChem CID 163364867) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid
PubChem CID163364867
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid
SMILESCS(=O)(=O)C1CN(C(=O)O)c2ccccc21
InChIInChI=1S/C10H11NO4S/c1-16(14,15)9-6-11(10(12)13)8-5-3-2-4-7(8)9/h2-5,9H,6H2,1H3,(H,12,13)
InChIKeyYWBAEWXDVYTHLW-UHFFFAOYSA-N
XLogP1.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573660
1-[3-(1-methylsulfonylethyl)-2,3-dihydroindol-1-yl]ethanone
CID 18435668
1-methylsulfonyl-2,3-dihydroindole-3-carboxamide
CID 166050469
2-(1-acetyl-2,3-dihydroindol-3-yl)acetic acid
CID 44720734
2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
(2-methoxyphenyl)-(3-methyl-2,3-dihydroindol-1-yl)methanone
CID 110751870
1-(2,7b-dihydro-1aH-oxireno[2,3-c]quinolin-3-yl)ethanone
CID 87624738
1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid
CID 107986860
1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564888
(3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124575403
1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564978
1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565784

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid?
The IUPAC name of 3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid (CID 163364867) is 3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid.
What is the SMILES notation for 3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid?
The canonical SMILES for 3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid is CS(=O)(=O)C1CN(C(=O)O)c2ccccc21.
What is the InChIKey of 3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid?
The InChIKey is YWBAEWXDVYTHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-16(14,15)9-6-11(10(12)13)8-5-3-2-4-7(8)9/h2-5,9H,6H2,1H3,(H,12,13).
What are the key properties of 3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid?
3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2,3-dihydroindole-1-carboxylic acid is sourced from PubChem (CID 163364867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).