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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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).