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

C11H11NO2S — CID 89470406

IUPACmethyl 5-methylsulfanyl-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(SC)cc12
InChIInChI=1S/C11H11NO2S/c1-14-11(13)9-6-12-10-4-3-7(15-2)5-8(9)10/h3-6,12H,1-2H3
InChIKeyOPOIHHPTPYRPSN-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.68
Rot. Bonds2

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

methyl 5-methylsulfanyl-1H-indole-3-carboxylate (PubChem CID 89470406) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 5-methylsulfanyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfanyl-1H-indole-3-carboxylate
PubChem CID89470406
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Namemethyl 5-methylsulfanyl-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(SC)cc12
InChIInChI=1S/C11H11NO2S/c1-14-11(13)9-6-12-10-4-3-7(15-2)5-8(9)10/h3-6,12H,1-2H3
InChIKeyOPOIHHPTPYRPSN-UHFFFAOYSA-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 ≤ 500221.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
methyl 5-ethylsulfonyl-1H-indole-3-carboxylate
CID 83984813
3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl 5-(3-hydroxycyclobutyl)-1H-indole-3-carboxylate
CID 168986739
2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid
CID 170824941
methyl 2-amino-5-methylsulfanylbenzoate
CID 12719204
methyl 5-methylsulfanyl-1H-indole-2-carboxylate
CID 145163605
methyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate
CID 90353210
methyl 5-(4-hydroxy-2-methylphenyl)-1H-indole-3-carboxylate
CID 57443275
ethane;3-ethyl-5-methylsulfanyl-1H-indole
CID 142069450
methyl 2-ethyl-5-methylsulfanylbenzoate
CID 91880894

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfanyl-1H-indole-3-carboxylate?
The IUPAC name of methyl 5-methylsulfanyl-1H-indole-3-carboxylate (CID 89470406) is methyl 5-methylsulfanyl-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 5-methylsulfanyl-1H-indole-3-carboxylate?
The canonical SMILES for methyl 5-methylsulfanyl-1H-indole-3-carboxylate is COC(=O)c1c[nH]c2ccc(SC)cc12.
What is the InChIKey of methyl 5-methylsulfanyl-1H-indole-3-carboxylate?
The InChIKey is OPOIHHPTPYRPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-14-11(13)9-6-12-10-4-3-7(15-2)5-8(9)10/h3-6,12H,1-2H3.
What are the key properties of methyl 5-methylsulfanyl-1H-indole-3-carboxylate?
methyl 5-methylsulfanyl-1H-indole-3-carboxylate has a molecular weight of 221.28 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 5-methylsulfanyl-1H-indole-3-carboxylate is sourced from PubChem (CID 89470406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).