[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate

C19H15ClN2O5 — CID 7718455

IUPAC[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])cc3Cl)c[nH]c12
InChIInChI=1S/C19H15ClN2O5/c1-2-11-4-3-5-13-15(9-21-18(11)13)17(23)10-27-19(24)14-7-6-12(22(25)26)8-16(14)20/h3-9,21H,2,10H2,1H3
InChIKeyHMUZLYSFCLSFLK-UHFFFAOYSA-N
MW386.79 g/mol
LogP4.33
Rot. Bonds6

About [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 7718455) has the molecular formula C19H15ClN2O5 and a molecular weight of 386.79 g/mol. Its IUPAC name is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID7718455
Molecular FormulaC19H15ClN2O5
Molecular Weight386.79 g/mol
Exact Mass386.07
IUPAC Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])cc3Cl)c[nH]c12
InChIInChI=1S/C19H15ClN2O5/c1-2-11-4-3-5-13-15(9-21-18(11)13)17(23)10-27-19(24)14-7-6-12(22(25)26)8-16(14)20/h3-9,21H,2,10H2,1H3
InChIKeyHMUZLYSFCLSFLK-UHFFFAOYSA-N
XLogP4.33
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-amino-4-chlorobenzoate
CID 7873308
1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 7865159
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2499208
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765173
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8015249
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 7483516
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8015250
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521159
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794569
1-(7-ethyl-1H-indol-3-yl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 46559988
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate
CID 7669451

Frequently Asked Questions

What is the IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 7718455) is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate is CCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])cc3Cl)c[nH]c12.
What is the InChIKey of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is HMUZLYSFCLSFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O5/c1-2-11-4-3-5-13-15(9-21-18(11)13)17(23)10-27-19(24)14-7-6-12(22(25)26)8-16(14)20/h3-9,21H,2,10H2,1H3.
What are the key properties of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 386.79 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 7718455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).