3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid

C17H17NO4S — CID 9235357

IUPAC3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N2CCc3ccccc32)c1C
InChIInChI=1S/C17H17NO4S/c1-11-9-14(17(19)20)10-16(12(11)2)23(21,22)18-8-7-13-5-3-4-6-15(13)18/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)
InChIKeyTVJNLRXQCKBREF-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.75
Rot. Bonds3

About 3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid

3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid (PubChem CID 9235357) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid
PubChem CID9235357
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N2CCc3ccccc32)c1C
InChIInChI=1S/C17H17NO4S/c1-11-9-14(17(19)20)10-16(12(11)2)23(21,22)18-8-7-13-5-3-4-6-15(13)18/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)
InChIKeyTVJNLRXQCKBREF-UHFFFAOYSA-N
XLogP2.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide
CID 11540228
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737439
3-(2,3-dihydroindol-1-ylsulfonyl)-4-methylthiophene-2-carboxylic acid
CID 102747623
[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 2083506
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methylbenzamide
CID 2174045
1-(3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 5010201
1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 22550759
N-(2-benzamidoethyl)-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 38202745
1-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole
CID 6462869
propyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 24530655
phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 4527658

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid?
The IUPAC name of 3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid (CID 9235357) is 3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)N2CCc3ccccc32)c1C.
What is the InChIKey of 3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid?
The InChIKey is TVJNLRXQCKBREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-11-9-14(17(19)20)10-16(12(11)2)23(21,22)18-8-7-13-5-3-4-6-15(13)18/h3-6,9-10H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid?
3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid has a molecular weight of 331.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid is sourced from PubChem (CID 9235357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).