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

C17H14ClN3O3 — CID 2540932

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c(Cl)c1
InChIInChI=1S/C17H14ClN3O3/c1-10-6-7-14(12(18)8-10)19-15(22)9-24-17(23)16-11-4-2-3-5-13(11)20-21-16/h2-8H,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyBBIMSYVJGRHYGH-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.32
Rot. Bonds4

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

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2540932) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2540932
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c(Cl)c1
InChIInChI=1S/C17H14ClN3O3/c1-10-6-7-14(12(18)8-10)19-15(22)9-24-17(23)16-11-4-2-3-5-13(11)20-21-16/h2-8H,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyBBIMSYVJGRHYGH-UHFFFAOYSA-N
XLogP3.32
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate
CID 4676467
[2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823431
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2478469
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2541117
dimethyl 2-[[2-(1H-indazole-3-carbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 2534710
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8816055
[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-(carbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2626910
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956451
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703385
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55928101

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2540932) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is BBIMSYVJGRHYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-10-6-7-14(12(18)8-10)19-15(22)9-24-17(23)16-11-4-2-3-5-13(11)20-21-16/h2-8H,9H2,1H3,(H,19,22)(H,20,21).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 343.77 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2540932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).