[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate

C16H10Cl3N3O3 — CID 4676467

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H10Cl3N3O3/c17-9-5-11(19)13(6-10(9)18)20-14(23)7-25-16(24)15-8-3-1-2-4-12(8)21-22-15/h1-6H,7H2,(H,20,23)(H,21,22)
InChIKeyDMZKBPUELCSRJL-UHFFFAOYSA-N
MW398.63 g/mol
LogP4.32
Rot. Bonds4

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate (PubChem CID 4676467) has the molecular formula C16H10Cl3N3O3 and a molecular weight of 398.63 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate
PubChem CID4676467
Molecular FormulaC16H10Cl3N3O3
Molecular Weight398.63 g/mol
Exact Mass396.98
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H10Cl3N3O3/c17-9-5-11(19)13(6-10(9)18)20-14(23)7-25-16(24)15-8-3-1-2-4-12(8)21-22-15/h1-6H,7H2,(H,20,23)(H,21,22)
InChIKeyDMZKBPUELCSRJL-UHFFFAOYSA-N
XLogP4.32
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.63
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2540932
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2541117
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2478469
dimethyl 2-[[2-(1H-indazole-3-carbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 2534710
[2-(carbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2626910
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 5100922
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 35974949
[2-(tert-butylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534563
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 16525518
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956385
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956451
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2523541

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate (CID 4676467) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate is O=C(COC(=O)c1n[nH]c2ccccc12)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate?
The InChIKey is DMZKBPUELCSRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3O3/c17-9-5-11(19)13(6-10(9)18)20-14(23)7-25-16(24)15-8-3-1-2-4-12(8)21-22-15/h1-6H,7H2,(H,20,23)(H,21,22).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate has a molecular weight of 398.63 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 4676467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).