methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate

C14H15NO3S — CID 86802777

IUPACmethyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate
SMILESCCSCC(=O)c1c[nH]c2ccc(C(=O)OC)cc12
InChIInChI=1S/C14H15NO3S/c1-3-19-8-13(16)11-7-15-12-5-4-9(6-10(11)12)14(17)18-2/h4-7,15H,3,8H2,1-2H3
InChIKeyMCSDPNAWGMFQFT-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.89
Rot. Bonds5

About methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate

methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate (PubChem CID 86802777) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate
PubChem CID86802777
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Namemethyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate
SMILESCCSCC(=O)c1c[nH]c2ccc(C(=O)OC)cc12
InChIInChI=1S/C14H15NO3S/c1-3-19-8-13(16)11-7-15-12-5-4-9(6-10(11)12)14(17)18-2/h4-7,15H,3,8H2,1-2H3
InChIKeyMCSDPNAWGMFQFT-UHFFFAOYSA-N
XLogP2.89
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate
CID 121230644
ethyl 3-propanoyl-1H-indole-5-carboxylate
CID 170857376
3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105
methyl 3-undecanoyl-1H-indole-6-carboxylate
CID 12799952
methyl 3-cyano-1H-indole-5-carboxylate
CID 19603726
ethyl 3-benzoyl-1H-indole-5-carboxylate
CID 10589798
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
methyl 3-(ethylcarbamoyl)-1H-indole-6-carboxylate
CID 91491470
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
methyl 5-methylsulfanyl-1H-indole-3-carboxylate
CID 89470406
methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
methyl 5-ethylsulfonyl-1H-indole-3-carboxylate
CID 83984813

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate (CID 86802777) is methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate is CCSCC(=O)c1c[nH]c2ccc(C(=O)OC)cc12.
What is the InChIKey of methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate?
The InChIKey is MCSDPNAWGMFQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-3-19-8-13(16)11-7-15-12-5-4-9(6-10(11)12)14(17)18-2/h4-7,15H,3,8H2,1-2H3.
What are the key properties of methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate?
methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate is sourced from PubChem (CID 86802777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).