2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid

C11H11NO3S — CID 66954983

IUPAC2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid
SMILESCSC1C(=O)Nc2ccc(CC(=O)O)cc21
InChIInChI=1S/C11H11NO3S/c1-16-10-7-4-6(5-9(13)14)2-3-8(7)12-11(10)15/h2-4,10H,5H2,1H3,(H,12,15)(H,13,14)
InChIKeyYIQGYEJYTUCBAC-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.67
Rot. Bonds3

About 2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid

2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid (PubChem CID 66954983) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid
PubChem CID66954983
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid
SMILESCSC1C(=O)Nc2ccc(CC(=O)O)cc21
InChIInChI=1S/C11H11NO3S/c1-16-10-7-4-6(5-9(13)14)2-3-8(7)12-11(10)15/h2-4,10H,5H2,1H3,(H,12,15)(H,13,14)
InChIKeyYIQGYEJYTUCBAC-UHFFFAOYSA-N
XLogP1.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid?
The IUPAC name of 2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid (CID 66954983) is 2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid.
What is the SMILES notation for 2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid?
The canonical SMILES for 2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid is CSC1C(=O)Nc2ccc(CC(=O)O)cc21.
What is the InChIKey of 2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid?
The InChIKey is YIQGYEJYTUCBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-16-10-7-4-6(5-9(13)14)2-3-8(7)12-11(10)15/h2-4,10H,5H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid?
2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid has a molecular weight of 237.28 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanyl-2-oxo-1,3-dihydroindol-5-yl)acetic acid is sourced from PubChem (CID 66954983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).