2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid

C12H11NO3S — CID 11630181

IUPAC2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid
SMILESCn1c(C=O)c(SCC(=O)O)c2ccccc21
InChIInChI=1S/C12H11NO3S/c1-13-9-5-3-2-4-8(9)12(10(13)6-14)17-7-11(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyZBXCYUUJNVTEDW-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.17
Rot. Bonds4

About 2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid

2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid (PubChem CID 11630181) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid
PubChem CID11630181
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid
SMILESCn1c(C=O)c(SCC(=O)O)c2ccccc21
InChIInChI=1S/C12H11NO3S/c1-13-9-5-3-2-4-8(9)12(10(13)6-14)17-7-11(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyZBXCYUUJNVTEDW-UHFFFAOYSA-N
XLogP2.17
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-formyl-1-methylindol-3-yl)sulfanylacetic 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

2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate
CID 14642760
N-benzyl-2-(3-formyl-1-methylindol-2-yl)sulfanylacetamide
CID 132567535
2-deuteriocarbonyl-1-methylindole-3-carbaldehyde
CID 12584870
1-methyl-3-pent-4-enylindole-2-carbaldehyde
CID 16723386
2-aminoacetic acid;1-methylindole-3-carbaldehyde
CID 23295599
2-(3-chloro-1-methylindol-2-yl)acetic acid
CID 83891410
2-(1-methyl-3-methylsulfanylindol-2-yl)-N-phenylacetamide
CID 555263
2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate
CID 4623225
2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 104602479
2-(1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid
CID 82242835
2-[(E)-2-(dimethylamino)ethenyl]-1-methylindole-3-carbaldehyde;ethane
CID 91058510

Frequently Asked Questions

What is the IUPAC name of 2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid?
The IUPAC name of 2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid (CID 11630181) is 2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid?
The canonical SMILES for 2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid is Cn1c(C=O)c(SCC(=O)O)c2ccccc21.
What is the InChIKey of 2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid?
The InChIKey is ZBXCYUUJNVTEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-13-9-5-3-2-4-8(9)12(10(13)6-14)17-7-11(15)16/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid?
2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid has a molecular weight of 249.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid is sourced from PubChem (CID 11630181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).