1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone

C18H16N2O4 — CID 7865159

IUPAC1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone
SMILESCCc1cccc2c(C(=O)COc3cccc([N+](=O)[O-])c3)c[nH]c12
InChIInChI=1S/C18H16N2O4/c1-2-12-5-3-8-15-16(10-19-18(12)15)17(21)11-24-14-7-4-6-13(9-14)20(22)23/h3-10,19H,2,11H2,1H3
InChIKeyTZVBFKOMJXPEOH-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.90
Rot. Bonds6

About 1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone

1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone (PubChem CID 7865159) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone
PubChem CID7865159
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone
SMILESCCc1cccc2c(C(=O)COc3cccc([N+](=O)[O-])c3)c[nH]c12
InChIInChI=1S/C18H16N2O4/c1-2-12-5-3-8-15-16(10-19-18(12)15)17(21)11-24-14-7-4-6-13(9-14)20(22)23/h3-10,19H,2,11H2,1H3
InChIKeyTZVBFKOMJXPEOH-UHFFFAOYSA-N
XLogP3.90
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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] 2-chloro-4-nitrobenzoate
CID 7718455
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate
CID 7859423
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842536
2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone
CID 27015921
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 7864937
1-(2,6-difluorophenyl)-2-(3-nitrophenoxy)ethanone
CID 60662380
ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate
CID 7864989
N-(2-ethyl-6-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865149
1-methoxy-3-(3-nitrophenoxy)propan-2-one
CID 107508001
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765173
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767738
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-carbamoylpyridine-2-carboxylate
CID 166376118

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone?
The IUPAC name of 1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone (CID 7865159) is 1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone?
The canonical SMILES for 1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone is CCc1cccc2c(C(=O)COc3cccc([N+](=O)[O-])c3)c[nH]c12.
What is the InChIKey of 1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone?
The InChIKey is TZVBFKOMJXPEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-2-12-5-3-8-15-16(10-19-18(12)15)17(21)11-24-14-7-4-6-13(9-14)20(22)23/h3-10,19H,2,11H2,1H3.
What are the key properties of 1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone?
1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone has a molecular weight of 324.34 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone is sourced from PubChem (CID 7865159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).