methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate

C17H16N2O3S — CID 952050

IUPACmethyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)NCc2cccs2)c2ccccc12
InChIInChI=1S/C17H16N2O3S/c1-22-17(21)14-10-19(15-7-3-2-6-13(14)15)11-16(20)18-9-12-5-4-8-23-12/h2-8,10H,9,11H2,1H3,(H,18,20)
InChIKeyUYSSLPKTQNZQQQ-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.81
Rot. Bonds5

About methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate

methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate (PubChem CID 952050) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate
PubChem CID952050
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Namemethyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)NCc2cccs2)c2ccccc12
InChIInChI=1S/C17H16N2O3S/c1-22-17(21)14-10-19(15-7-3-2-6-13(14)15)11-16(20)18-9-12-5-4-8-23-12/h2-8,10H,9,11H2,1H3,(H,18,20)
InChIKeyUYSSLPKTQNZQQQ-UHFFFAOYSA-N
XLogP2.81
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-thienylcarbonyl)-1H-indol-1-yl]-N-(2-thienylmethyl)acetamide
CID 1504007
methyl 3-{2-[2-(4-fluoroanilino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-benzothiophene-2-carboxylate
CID 3845873
1-Cyclohexylcarbamoylmethyl-1H-indole-3-carboxylic acid methyl ester
CID 645611
2-[[(4-Methyl-5-thieno[3,2-b]pyrrolyl)-oxomethyl]amino]benzoic acid methyl ester
CID 649869
N-(4-methoxyphenyl)-2-[3-(thiophen-2-ylcarbonyl)-1H-indol-1-yl]acetamide
CID 1088994
N-cyclohexyl-2-[3-(2-thienylcarbonyl)-1H-indol-1-yl]acetamide
CID 1291491
N-(2-methoxyethyl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]acetamide
CID 2201317
ethyl 4-({[3-(thiophen-2-ylcarbonyl)-1H-indol-1-yl]acetyl}amino)benzoate
CID 2203061
Methyl 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carboxylate
CID 2949967
N-(oxolan-2-ylmethyl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]acetamide
CID 2953263
Methyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]indole-3-carboxylate
CID 3155647
Ethyl 2-{2-[(1-{2-[(2,6-difluorophenyl)formamido]ethyl}-1H-indol-3-YL)sulfanyl]propanamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 3373852

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate (CID 952050) is methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate is COC(=O)c1cn(CC(=O)NCc2cccs2)c2ccccc12.
What is the InChIKey of methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate?
The InChIKey is UYSSLPKTQNZQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-22-17(21)14-10-19(15-7-3-2-6-13(14)15)11-16(20)18-9-12-5-4-8-23-12/h2-8,10H,9,11H2,1H3,(H,18,20).
What are the key properties of methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate?
methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate is sourced from PubChem (CID 952050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).