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

C19H16N2O5 — CID 7859423

IUPAC[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate
SMILESCCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])cc3)c[nH]c12
InChIInChI=1S/C19H16N2O5/c1-2-12-4-3-5-15-16(10-20-18(12)15)17(22)11-26-19(23)13-6-8-14(9-7-13)21(24)25/h3-10,20H,2,11H2,1H3
InChIKeyABYDCUQDHUWQDN-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.68
Rot. Bonds6

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

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 7859423) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate
PubChem CID7859423
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate
SMILESCCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])cc3)c[nH]c12
InChIInChI=1S/C19H16N2O5/c1-2-12-4-3-5-15-16(10-20-18(12)15)17(22)11-26-19(23)13-6-8-14(9-7-13)21(24)25/h3-10,20H,2,11H2,1H3
InChIKeyABYDCUQDHUWQDN-UHFFFAOYSA-N
XLogP3.68
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.68
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

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] 2-chloro-4-nitrobenzoate
CID 7718455
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate
CID 7669451
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2499208
[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] 4-phenylmethoxybenzoate
CID 8002292
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765173
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-carbamoylfuran-3-carboxylate
CID 166212387
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794569
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8015250
trans-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7777256

Frequently Asked Questions

What is the IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate (CID 7859423) is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate is CCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])cc3)c[nH]c12.
What is the InChIKey of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is ABYDCUQDHUWQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-2-12-4-3-5-15-16(10-20-18(12)15)17(22)11-26-19(23)13-6-8-14(9-7-13)21(24)25/h3-10,20H,2,11H2,1H3.
What are the key properties of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate?
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 352.35 g/mol, XLogP of 3.68, 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] 4-nitrobenzoate is sourced from PubChem (CID 7859423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).