[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate

C17H14N2O5 — CID 2619559

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O5/c20-16(18-10-9-12-5-1-3-7-14(12)18)11-24-17(21)13-6-2-4-8-15(13)19(22)23/h1-8H,9-11H2
InChIKeyISOAQXICRUIASN-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.34
Rot. Bonds4

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate (PubChem CID 2619559) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate
PubChem CID2619559
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O5/c20-16(18-10-9-12-5-1-3-7-14(12)18)11-24-17(21)13-6-2-4-8-15(13)19(22)23/h1-8H,9-11H2
InChIKeyISOAQXICRUIASN-UHFFFAOYSA-N
XLogP2.34
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
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-Fluoro-benzoic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 1089228
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate
CID 2356259
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2435017
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 3288515
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate
CID 7290874
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 16301878
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 16392702
1',5-dimethyl-5-nitrospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 4036780
2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl benzoate
CID 1088631
2-Amino-benzoic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 1089231
[2-(2,6-Dimethylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2335921
Benzyl 1-(2-nitrobenzoyl)prolinate
CID 2966812

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate (CID 2619559) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate is O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is ISOAQXICRUIASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-16(18-10-9-12-5-1-3-7-14(12)18)11-24-17(21)13-6-2-4-8-15(13)19(22)23/h1-8H,9-11H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 326.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 2619559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).