2-(1,2-dimethylindol-3-yl)sulfonylacetic acid

C12H13NO4S — CID 82487302

IUPAC2-(1,2-dimethylindol-3-yl)sulfonylacetic acid
SMILESCc1c(S(=O)(=O)CC(=O)O)c2ccccc2n1C
InChIInChI=1S/C12H13NO4S/c1-8-12(18(16,17)7-11(14)15)9-5-3-4-6-10(9)13(8)2/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyQRTGRYKJYBEGRQ-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.35
Rot. Bonds3

About 2-(1,2-dimethylindol-3-yl)sulfonylacetic acid

2-(1,2-dimethylindol-3-yl)sulfonylacetic acid (PubChem CID 82487302) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(1,2-dimethylindol-3-yl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(1,2-dimethylindol-3-yl)sulfonylacetic acid
PubChem CID82487302
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-(1,2-dimethylindol-3-yl)sulfonylacetic acid
SMILESCc1c(S(=O)(=O)CC(=O)O)c2ccccc2n1C
InChIInChI=1S/C12H13NO4S/c1-8-12(18(16,17)7-11(14)15)9-5-3-4-6-10(9)13(8)2/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyQRTGRYKJYBEGRQ-UHFFFAOYSA-N
XLogP1.35
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid
CID 122072175
1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-phenylurea
CID 16918046
1,2-dimethylindole-3-sulfonyl fluoride
CID 82287934
1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-(2-phenylethyl)urea
CID 16918063
2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid
CID 122071246
1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium
CID 160523045
2-(1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid
CID 82242835
2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid
CID 122069004
(2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid
CID 122069299
1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 16918081
2-[[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-methylamino]acetic acid
CID 82489066
1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea
CID 16918083

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethylindol-3-yl)sulfonylacetic acid?
The IUPAC name of 2-(1,2-dimethylindol-3-yl)sulfonylacetic acid (CID 82487302) is 2-(1,2-dimethylindol-3-yl)sulfonylacetic acid.
What is the SMILES notation for 2-(1,2-dimethylindol-3-yl)sulfonylacetic acid?
The canonical SMILES for 2-(1,2-dimethylindol-3-yl)sulfonylacetic acid is Cc1c(S(=O)(=O)CC(=O)O)c2ccccc2n1C.
What is the InChIKey of 2-(1,2-dimethylindol-3-yl)sulfonylacetic acid?
The InChIKey is QRTGRYKJYBEGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-8-12(18(16,17)7-11(14)15)9-5-3-4-6-10(9)13(8)2/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-(1,2-dimethylindol-3-yl)sulfonylacetic acid?
2-(1,2-dimethylindol-3-yl)sulfonylacetic acid has a molecular weight of 267.31 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethylindol-3-yl)sulfonylacetic acid is sourced from PubChem (CID 82487302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).