[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate

C17H13ClN2O5 — CID 2433629

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H13ClN2O5/c18-14-9-12(20(23)24)5-6-13(14)17(22)25-10-16(21)19-8-7-11-3-1-2-4-15(11)19/h1-6,9H,7-8,10H2
InChIKeyUAMLNRBXDNBWSP-UHFFFAOYSA-N
MW360.75 g/mol
LogP2.99
Rot. Bonds4

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2433629) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID2433629
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H13ClN2O5/c18-14-9-12(20(23)24)5-6-13(14)17(22)25-10-16(21)19-8-7-11-3-1-2-4-15(11)19/h1-6,9H,7-8,10H2
InChIKeyUAMLNRBXDNBWSP-UHFFFAOYSA-N
XLogP2.99
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 52.99
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-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 9106937
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718483
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405655
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 27313149
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619950
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7989931
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2467912
1-(2,3-dihydroindol-1-yl)-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone
CID 6902967
1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506013
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate
CID 4178843
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 27310580
[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 8808717

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 2433629) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate is O=C(OCC(=O)N1CCc2ccccc21)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is UAMLNRBXDNBWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5/c18-14-9-12(20(23)24)5-6-13(14)17(22)25-10-16(21)19-8-7-11-3-1-2-4-15(11)19/h1-6,9H,7-8,10H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 360.75 g/mol, XLogP of 2.99, 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-chloro-4-nitrobenzoate is sourced from PubChem (CID 2433629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).