ethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate

C24H20N2O4S — CID 2203061

IUPACethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)c3cccs3)c3ccccc32)cc1
InChIInChI=1S/C24H20N2O4S/c1-2-30-24(29)16-9-11-17(12-10-16)25-22(27)15-26-14-19(18-6-3-4-7-20(18)26)23(28)21-8-5-13-31-21/h3-14H,2,15H2,1H3,(H,25,27)
InChIKeyYXGVUCOMMHMDTP-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.75
Rot. Bonds7

About ethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate (PubChem CID 2203061) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate
PubChem CID2203061
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Nameethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)c3cccs3)c3ccccc32)cc1
InChIInChI=1S/C24H20N2O4S/c1-2-30-24(29)16-9-11-17(12-10-16)25-22(27)15-26-14-19(18-6-3-4-7-20(18)26)23(28)21-8-5-13-31-21/h3-14H,2,15H2,1H3,(H,25,27)
InChIKeyYXGVUCOMMHMDTP-UHFFFAOYSA-N
XLogP4.75
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(1H-Indol-3-yl)-2-oxo-acetylamino]-benzoic acid methyl ester
CID 2176047
methyl 1-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}-1H-indole-3-carboxylate
CID 952050
methyl 3-{2-[2-(4-fluoroanilino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-benzothiophene-2-carboxylate
CID 3845873
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
Ethyl 4-[[2-(1-ethylindol-3-yl)sulfonylacetyl]amino]benzoate
CID 2157573
N-(2-methoxyethyl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]acetamide
CID 2201317
N-(oxolan-2-ylmethyl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]acetamide
CID 2953263
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
Ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4095436
ethyl 2-(2-((1-ethyl-1H-indol-3-yl)sulfonyl)propanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 4101871
ethyl 2-[2-(1-methylindol-3-yl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4459199

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate (CID 2203061) is ethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)c3cccs3)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate?
The InChIKey is YXGVUCOMMHMDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-2-30-24(29)16-9-11-17(12-10-16)25-22(27)15-26-14-19(18-6-3-4-7-20(18)26)23(28)21-8-5-13-31-21/h3-14H,2,15H2,1H3,(H,25,27).
What are the key properties of ethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate has a molecular weight of 432.50 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(thiophene-2-carbonyl)indol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 2203061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).