methyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate

C11H11NO2S — CID 11390489

IUPACmethyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate
SMILES[2H]c1c([2H])c([2H])c2c(C(=O)OC)c(SC)[nH]c2c1[2H]
InChIInChI=1S/C11H11NO2S/c1-14-11(13)9-7-5-3-4-6-8(7)12-10(9)15-2/h3-6,12H,1-2H3/i3D,4D,5D,6D
InChIKeyCOGDQXHRJHDOIV-LNFUJOGGSA-N
MW225.31 g/mol
LogP2.68
Rot. Bonds2

About methyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate

methyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate (PubChem CID 11390489) has the molecular formula C11H11NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is methyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate
PubChem CID11390489
Molecular FormulaC11H11NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namemethyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate
SMILES[2H]c1c([2H])c([2H])c2c(C(=O)OC)c(SC)[nH]c2c1[2H]
InChIInChI=1S/C11H11NO2S/c1-14-11(13)9-7-5-3-4-6-8(7)12-10(9)15-2/h3-6,12H,1-2H3/i3D,4D,5D,6D
InChIKeyCOGDQXHRJHDOIV-LNFUJOGGSA-N
XLogP2.68
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methylsulfanyl-1H-indole-3-carboxylate
CID 11481434
methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
CID 22438200
methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate
CID 44718745
methyl 5-methylsulfanyl-1H-indole-2-carboxylate
CID 145163605
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937719
methyl 4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
CID 135463590
3-acetyl-5-methoxy-2-methylsulfanyl-1H-quinolin-4-one
CID 164884874
methyl 5-fluoro-1H-pyrrole-2-carboxylate
CID 118498377
methyl 2,6-dimethyl-1H-indole-3-carboxylate
CID 74890490
methyl 4,6-difluoro-7-methoxy-2-methyl-1H-indole-3-carboxylate
CID 170903598

Frequently Asked Questions

What is the IUPAC name of methyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate?
The IUPAC name of methyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate (CID 11390489) is methyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate?
The canonical SMILES for methyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate is [2H]c1c([2H])c([2H])c2c(C(=O)OC)c(SC)[nH]c2c1[2H].
What is the InChIKey of methyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate?
The InChIKey is COGDQXHRJHDOIV-LNFUJOGGSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-14-11(13)9-7-5-3-4-6-8(7)12-10(9)15-2/h3-6,12H,1-2H3/i3D,4D,5D,6D.
What are the key properties of methyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate?
methyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate has a molecular weight of 225.31 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,6,7-tetradeuterio-2-methylsulfanyl-1H-indole-3-carboxylate is sourced from PubChem (CID 11390489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).