ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate

C18H16N2O4S — CID 43949428

IUPACethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C18H16N2O4S/c1-2-24-18(21)12-25-17-11-19(16-6-4-3-5-15(16)17)13-7-9-14(10-8-13)20(22)23/h3-11H,2,12H2,1H3
InChIKeyRXSIXXPMZDXBQS-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.19
Rot. Bonds6

About ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate

ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate (PubChem CID 43949428) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate
PubChem CID43949428
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Nameethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C18H16N2O4S/c1-2-24-18(21)12-25-17-11-19(16-6-4-3-5-15(16)17)13-7-9-14(10-8-13)20(22)23/h3-11H,2,12H2,1H3
InChIKeyRXSIXXPMZDXBQS-UHFFFAOYSA-N
XLogP4.19
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate
CID 43949432
ethyl 2-(1-ethylindol-3-yl)sulfanylacetate
CID 43949356
ethyl 3-(1-phenylindol-3-yl)propanoate
CID 154127482
ethyl 1-(2-nitrophenyl)indole-3-carboxylate
CID 102028903
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl 2-(1-methyl-3-nitro-2-oxoquinolin-4-yl)acetate
CID 2785575
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762
ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
CID 4510777
ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate
CID 28588158
1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate
CID 14261776

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate (CID 43949428) is ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate is CCOC(=O)CSc1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc12.
What is the InChIKey of ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate?
The InChIKey is RXSIXXPMZDXBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-2-24-18(21)12-25-17-11-19(16-6-4-3-5-15(16)17)13-7-9-14(10-8-13)20(22)23/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate?
ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate has a molecular weight of 356.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate is sourced from PubChem (CID 43949428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).