methyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate

C12H11NO3S — CID 162683596

IUPACmethyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(SC)ccc2c1C=O
InChIInChI=1S/C12H11NO3S/c1-16-12(15)11-9(6-14)8-4-3-7(17-2)5-10(8)13-11/h3-6,13H,1-2H3
InChIKeyGQOCEUCYJIDDJW-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.49
Rot. Bonds3

About methyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate

methyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate (PubChem CID 162683596) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is methyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate
PubChem CID162683596
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Namemethyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(SC)ccc2c1C=O
InChIInChI=1S/C12H11NO3S/c1-16-12(15)11-9(6-14)8-4-3-7(17-2)5-10(8)13-11/h3-6,13H,1-2H3
InChIKeyGQOCEUCYJIDDJW-UHFFFAOYSA-N
XLogP2.49
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate (CID 162683596) is methyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(SC)ccc2c1C=O.
What is the InChIKey of methyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate?
The InChIKey is GQOCEUCYJIDDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-16-12(15)11-9(6-14)8-4-3-7(17-2)5-10(8)13-11/h3-6,13H,1-2H3.
What are the key properties of methyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate?
methyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate has a molecular weight of 249.29 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate is sourced from PubChem (CID 162683596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).