[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate

C17H14BrN3O3 — CID 33056529

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2ccc3cn[nH]c3c2)ccc1Br
InChIInChI=1S/C17H14BrN3O3/c1-10-6-13(4-5-14(10)18)20-16(22)9-24-17(23)11-2-3-12-8-19-21-15(12)7-11/h2-8H,9H2,1H3,(H,19,21)(H,20,22)
InChIKeyCXCMPVHMLVMNLK-UHFFFAOYSA-N
MW388.22 g/mol
LogP3.43
Rot. Bonds4

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate (PubChem CID 33056529) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate
PubChem CID33056529
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2ccc3cn[nH]c3c2)ccc1Br
InChIInChI=1S/C17H14BrN3O3/c1-10-6-13(4-5-14(10)18)20-16(22)9-24-17(23)11-2-3-12-8-19-21-15(12)7-11/h2-8H,9H2,1H3,(H,19,21)(H,20,22)
InChIKeyCXCMPVHMLVMNLK-UHFFFAOYSA-N
XLogP3.43
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate
CID 33057679
4-bromo-N-(1H-indazol-6-yl)-3-methylbenzamide
CID 115769574
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991388
[2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate
CID 30031003
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623672
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate
CID 23884703
[2-(3,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980738
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210798
[2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 2433474
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939
[2-(4-bromo-3-methylanilino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7247028

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate (CID 33056529) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate is Cc1cc(NC(=O)COC(=O)c2ccc3cn[nH]c3c2)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate?
The InChIKey is CXCMPVHMLVMNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-10-6-13(4-5-14(10)18)20-16(22)9-24-17(23)11-2-3-12-8-19-21-15(12)7-11/h2-8H,9H2,1H3,(H,19,21)(H,20,22).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate has a molecular weight of 388.22 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate is sourced from PubChem (CID 33056529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).