4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid

C18H15NO4S — CID 123107005

IUPAC4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)CC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H15NO4S/c20-17(15-9-19-16-4-2-1-3-14(15)16)11-24(23)10-12-5-7-13(8-6-12)18(21)22/h1-9,19H,10-11H2,(H,21,22)
InChIKeyFHFXKVVGGKUCFT-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.00
Rot. Bonds6

About 4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid

4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123107005) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123107005
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)CC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H15NO4S/c20-17(15-9-19-16-4-2-1-3-14(15)16)11-24(23)10-12-5-7-13(8-6-12)18(21)22/h1-9,19H,10-11H2,(H,21,22)
InChIKeyFHFXKVVGGKUCFT-UHFFFAOYSA-N
XLogP3.00
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-1-(1H-indol-3-yl)ethanone
CID 43339236
2-(3,4-dichlorophenyl)-1-(1H-indol-3-yl)ethanone
CID 63490590
4-(1H-indole-3-carbonyloxy)benzoic acid
CID 71564483
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
2-fluoro-1-(1H-indol-3-yl)ethanone
CID 174847348
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone
CID 148550986
[2-(1H-indol-3-yl)-2-oxoethyl]phosphonic acid
CID 102129257
2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123586
5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 55156722
4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid
CID 71900120
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
1-(1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 913151

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123107005) is 4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)CC(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is FHFXKVVGGKUCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c20-17(15-9-19-16-4-2-1-3-14(15)16)11-24(23)10-12-5-7-13(8-6-12)18(21)22/h1-9,19H,10-11H2,(H,21,22).
What are the key properties of 4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid has a molecular weight of 341.39 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123107005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).