methyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate

C12H13NO2S — CID 58820274

IUPACmethyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(SC)c2c1C
InChIInChI=1S/C12H13NO2S/c1-7-8(12(14)15-2)4-5-9-11(7)10(16-3)6-13-9/h4-6,13H,1-3H3
InChIKeySJELNIALZSNLOO-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.98
Rot. Bonds2

About methyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate

methyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate (PubChem CID 58820274) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate
PubChem CID58820274
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namemethyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(SC)c2c1C
InChIInChI=1S/C12H13NO2S/c1-7-8(12(14)15-2)4-5-9-11(7)10(16-3)6-13-9/h4-6,13H,1-3H3
InChIKeySJELNIALZSNLOO-UHFFFAOYSA-N
XLogP2.98
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-5-fluoro-4-oxo-1H-quinoline-6-carboxylate
CID 166772116
methyl 5-methylsulfanyl-1H-indole-3-carboxylate
CID 89470406
4-methylsulfanyl-1H-indole-3-carboxylic acid
CID 83916577
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate
CID 54088631
methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate
CID 2980681
methyl 3-hydroxy-2,4-dimethylbenzoate
CID 118991641
methyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 124705864
methyl 2-fluoro-3-methyl-4-sulfanylbenzoate
CID 174287296
methyl 8-methylsulfanylquinoline-5-carboxylate
CID 14874964
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate?
The IUPAC name of methyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate (CID 58820274) is methyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(SC)c2c1C.
What is the InChIKey of methyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate?
The InChIKey is SJELNIALZSNLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-7-8(12(14)15-2)4-5-9-11(7)10(16-3)6-13-9/h4-6,13H,1-3H3.
What are the key properties of methyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate?
methyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate has a molecular weight of 235.31 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-methylsulfanyl-1H-indole-5-carboxylate is sourced from PubChem (CID 58820274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).