ethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate

C16H14ClIN2O4S2 — CID 91151661

IUPACethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(Cl)c(NS(=O)(=O)c3cccs3)c2n1CI
InChIInChI=1S/C16H14ClIN2O4S2/c1-2-24-16(21)12-8-10-5-6-11(17)14(15(10)20(12)9-18)19-26(22,23)13-4-3-7-25-13/h3-8,19H,2,9H2,1H3
InChIKeyZJGWNRXJHDMXPS-UHFFFAOYSA-N
MW524.79 g/mol
LogP4.73
Rot. Bonds6

About ethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate

ethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate (PubChem CID 91151661) has the molecular formula C16H14ClIN2O4S2 and a molecular weight of 524.79 g/mol. Its IUPAC name is ethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate
PubChem CID91151661
Molecular FormulaC16H14ClIN2O4S2
Molecular Weight524.79 g/mol
Exact Mass523.91
IUPAC Nameethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(Cl)c(NS(=O)(=O)c3cccs3)c2n1CI
InChIInChI=1S/C16H14ClIN2O4S2/c1-2-24-16(21)12-8-10-5-6-11(17)14(15(10)20(12)9-18)19-26(22,23)13-4-3-7-25-13/h3-8,19H,2,9H2,1H3
InChIKeyZJGWNRXJHDMXPS-UHFFFAOYSA-N
XLogP4.73
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.79
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-methyl-5-(thiophen-2-ylsulfonylamino)pyrazole-4-carboxylate
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ethyl 6,7-dichloro-1-methylindole-2-carboxylate
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ethyl 2-(thiophen-2-ylsulfonylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
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ethyl 6-ethylthieno[2,3-b]pyrrole-5-carboxylate
CID 118918143
N-[4-(4-ethoxyanilino)phenyl]thiophene-2-sulfonamide
CID 112987709
methyl 2-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]acetate
CID 8840841
ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate
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N-(2,6-dimethylphenyl)thiophene-2-sulfonamide
CID 765837
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CID 25405160

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate (CID 91151661) is ethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate is CCOC(=O)c1cc2ccc(Cl)c(NS(=O)(=O)c3cccs3)c2n1CI.
What is the InChIKey of ethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate?
The InChIKey is ZJGWNRXJHDMXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIN2O4S2/c1-2-24-16(21)12-8-10-5-6-11(17)14(15(10)20(12)9-18)19-26(22,23)13-4-3-7-25-13/h3-8,19H,2,9H2,1H3.
What are the key properties of ethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate?
ethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate has a molecular weight of 524.79 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-(iodomethyl)-7-(thiophen-2-ylsulfonylamino)indole-2-carboxylate is sourced from PubChem (CID 91151661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).