3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid

C17H16FNO4S — CID 167757923

IUPAC3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)N1c2ccccc2CC1C
InChIInChI=1S/C17H16FNO4S/c1-10-7-12-5-3-4-6-15(12)19(10)24(22,23)16-9-13(17(20)21)8-14(18)11(16)2/h3-6,8-10H,7H2,1-2H3,(H,20,21)
InChIKeyMQZXGIJBUQHZOT-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.97
Rot. Bonds3

About 3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid

3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid (PubChem CID 167757923) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
PubChem CID167757923
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)N1c2ccccc2CC1C
InChIInChI=1S/C17H16FNO4S/c1-10-7-12-5-3-4-6-15(12)19(10)24(22,23)16-9-13(17(20)21)8-14(18)11(16)2/h3-6,8-10H,7H2,1-2H3,(H,20,21)
InChIKeyMQZXGIJBUQHZOT-UHFFFAOYSA-N
XLogP2.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 52528131
1-(2,4-difluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 3750553
4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 43109587
(2R)-1-(5-bromo-2-methylphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 8511937
(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]methanone
CID 154832079
(2S)-1-(4-methoxy-2-methylphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 7456409
2-fluoro-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]aniline
CID 82845026
1-(4-chloro-2-methoxyphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 4914481
3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 9235357
[2-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]hydrazine
CID 43454884
1-(2,4-dimethoxyphenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 19683272
1-(2-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-amine
CID 43551065

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid (CID 167757923) is 3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)N1c2ccccc2CC1C.
What is the InChIKey of 3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid?
The InChIKey is MQZXGIJBUQHZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c1-10-7-12-5-3-4-6-15(12)19(10)24(22,23)16-9-13(17(20)21)8-14(18)11(16)2/h3-6,8-10H,7H2,1-2H3,(H,20,21).
What are the key properties of 3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid?
3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid has a molecular weight of 349.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 167757923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).