[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C17H14N2O5S — CID 2499208

IUPAC[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)c[nH]c12
InChIInChI=1S/C17H14N2O5S/c1-2-10-4-3-5-11-12(8-18-16(10)11)13(20)9-24-17(21)14-6-7-15(25-14)19(22)23/h3-8,18H,2,9H2,1H3
InChIKeyPXWQEPOPSFZYOW-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.74
Rot. Bonds6

About [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2499208) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2499208
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)c[nH]c12
InChIInChI=1S/C17H14N2O5S/c1-2-10-4-3-5-11-12(8-18-16(10)11)13(20)9-24-17(21)14-6-7-15(25-14)19(22)23/h3-8,18H,2,9H2,1H3
InChIKeyPXWQEPOPSFZYOW-UHFFFAOYSA-N
XLogP3.74
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
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

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate
CID 7859423
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 7718455
[2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860970
4-O-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239576
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794569
trans-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7777256
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765173
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 7483516
1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 7865159
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8015250
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate
CID 7669451
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7649508

Frequently Asked Questions

What is the IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2499208) is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is CCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)c[nH]c12.
What is the InChIKey of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is PXWQEPOPSFZYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-2-10-4-3-5-11-12(8-18-16(10)11)13(20)9-24-17(21)14-6-7-15(25-14)19(22)23/h3-8,18H,2,9H2,1H3.
What are the key properties of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 358.38 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2499208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).