[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C19H14ClN3O6 — CID 4856745

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H14ClN3O6/c20-14-6-5-11(7-16(14)23(27)28)19(26)22-9-18(25)29-10-17(24)13-8-21-15-4-2-1-3-12(13)15/h1-8,21H,9-10H2,(H,22,26)
InChIKeyUBNKQHJOLWHHAM-UHFFFAOYSA-N
MW415.79 g/mol
LogP2.89
Rot. Bonds7

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

[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 4856745) has the molecular formula C19H14ClN3O6 and a molecular weight of 415.79 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID4856745
Molecular FormulaC19H14ClN3O6
Molecular Weight415.79 g/mol
Exact Mass415.06
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H14ClN3O6/c20-14-6-5-11(7-16(14)23(27)28)19(26)22-9-18(25)29-10-17(24)13-8-21-15-4-2-1-3-12(13)15/h1-8,21H,9-10H2,(H,22,26)
InChIKeyUBNKQHJOLWHHAM-UHFFFAOYSA-N
XLogP2.89
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.79
LogP ≤ 52.89
H-Bond Donors ≤ 52
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-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 4856746
(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-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 3450331
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2481072
[2-(diethylamino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877103
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310712
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310803
(4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine
CID 135580510
N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24629049
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2480961
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877296

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 4856745) is [2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is UBNKQHJOLWHHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O6/c20-14-6-5-11(7-16(14)23(27)28)19(26)22-9-18(25)29-10-17(24)13-8-21-15-4-2-1-3-12(13)15/h1-8,21H,9-10H2,(H,22,26).
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 415.79 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 4856745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).