2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid

C11H11NO2S — CID 5328536

IUPAC2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid
SMILESCN1C(=S)C(CC(=O)O)c2ccccc21
InChIInChI=1S/C11H11NO2S/c1-12-9-5-3-2-4-7(9)8(11(12)15)6-10(13)14/h2-5,8H,6H2,1H3,(H,13,14)
InChIKeyMGQMNRPORBTSDW-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.02
Rot. Bonds2

About 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid

2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid (PubChem CID 5328536) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid
PubChem CID5328536
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid
SMILESCN1C(=S)C(CC(=O)O)c2ccccc21
InChIInChI=1S/C11H11NO2S/c1-12-9-5-3-2-4-7(9)8(11(12)15)6-10(13)14/h2-5,8H,6H2,1H3,(H,13,14)
InChIKeyMGQMNRPORBTSDW-UHFFFAOYSA-N
XLogP2.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Oxindole-3-acetic acid
CID 3080590
3-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 5328539
3-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 5328540
4-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoic acid
CID 5328543
1,2,3,3a,4,5-Hexahydropyrrolo[1,2-a]quinoline-4-carboxylic acid
CID 4968024
Wy 44221
CID 132919
1-(3-Mercapto-2-methylpropanoyl)-2-indolinecarboxylic acid
CID 494324
1-(2-Mercapto-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 10198885
(2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764234
1-(3-Mercaptopropanoyl)-indoline-2-carboxylic acid
CID 12764244
(2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18603376
(2S)-1-[(2R)-2-methyl-3-sulfanylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 22818650

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid?
The IUPAC name of 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid (CID 5328536) is 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid is CN1C(=S)C(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid?
The InChIKey is MGQMNRPORBTSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-12-9-5-3-2-4-7(9)8(11(12)15)6-10(13)14/h2-5,8H,6H2,1H3,(H,13,14).
What are the key properties of 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid?
2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid has a molecular weight of 221.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2-sulfanylidene-3H-indol-3-yl)acetic acid is sourced from PubChem (CID 5328536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).