[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C19H16ClN3O6 — CID 29242477

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C19H16ClN3O6/c20-14-6-5-13(9-16(14)23(27)28)19(26)21-10-18(25)29-11-17(24)22-8-7-12-3-1-2-4-15(12)22/h1-6,9H,7-8,10-11H2,(H,21,26)
InChIKeyDLYKQFHJUSVXBQ-UHFFFAOYSA-N
MW417.81 g/mol
LogP2.11
Rot. Bonds6

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 29242477) has the molecular formula C19H16ClN3O6 and a molecular weight of 417.81 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID29242477
Molecular FormulaC19H16ClN3O6
Molecular Weight417.81 g/mol
Exact Mass417.07
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C19H16ClN3O6/c20-14-6-5-13(9-16(14)23(27)28)19(26)21-10-18(25)29-11-17(24)22-8-7-12-3-1-2-4-15(12)22/h1-6,9H,7-8,10-11H2,(H,21,26)
InChIKeyDLYKQFHJUSVXBQ-UHFFFAOYSA-N
XLogP2.11
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.81
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303
2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 18285898
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4885391
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523992
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 3512061
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678688
[2-(diethylamino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877103
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310803
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650082
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2433629
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2481072
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 4856745

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 29242477) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OCC(=O)N1CCc2ccccc21.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is DLYKQFHJUSVXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O6/c20-14-6-5-13(9-16(14)23(27)28)19(26)21-10-18(25)29-11-17(24)22-8-7-12-3-1-2-4-15(12)22/h1-6,9H,7-8,10-11H2,(H,21,26).
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 417.81 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 29242477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).