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

C19H16N2O5 — CID 2689685

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O5/c1-11-9-13(7-8-16(11)21(24)25)19(23)26-10-17(22)18-12(2)20-15-6-4-3-5-14(15)18/h3-9,20H,10H2,1-2H3
InChIKeyGEAYWLHIGXJDPZ-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.73
Rot. Bonds5

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

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate (PubChem CID 2689685) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
PubChem CID2689685
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O5/c1-11-9-13(7-8-16(11)21(24)25)19(23)26-10-17(22)18-12(2)20-15-6-4-3-5-14(15)18/h3-9,20H,10H2,1-2H3
InChIKeyGEAYWLHIGXJDPZ-UHFFFAOYSA-N
XLogP3.73
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.73
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-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
1-(2-methyl-1H-indol-3-yl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885342
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010293
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209430
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 2488807
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7448292
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7043789
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904136
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 9117094
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 1421535
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 16958586
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2689740

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate (CID 2689685) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is GEAYWLHIGXJDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-11-9-13(7-8-16(11)21(24)25)19(23)26-10-17(22)18-12(2)20-15-6-4-3-5-14(15)18/h3-9,20H,10H2,1-2H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 352.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 2689685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).