[2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate

C18H17N3O3 — CID 2098549

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c1
InChIInChI=1S/C18H17N3O3/c1-11-7-12(2)9-13(8-11)19-16(22)10-24-18(23)17-14-5-3-4-6-15(14)20-21-17/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyZSWRDGHJOFVNTO-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.98
Rot. Bonds4

About [2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate

[2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2098549) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2098549
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c1
InChIInChI=1S/C18H17N3O3/c1-11-7-12(2)9-13(8-11)19-16(22)10-24-18(23)17-14-5-3-4-6-15(14)20-21-17/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyZSWRDGHJOFVNTO-UHFFFAOYSA-N
XLogP2.98
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1H-indazole-3-carboxylate
CID 657476
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2085783
[2-(methylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2096530
[2-oxo-2-(propylamino)ethyl] 1H-indazole-3-carboxylate
CID 2117945
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2425270
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 42601208
ethyl 1H-indazole-3-carboxylate
CID 78251
[2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2116799
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2117922
[2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2457604
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534514
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2998731

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2098549) is [2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is Cc1cc(C)cc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is ZSWRDGHJOFVNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-7-12(2)9-13(8-11)19-16(22)10-24-18(23)17-14-5-3-4-6-15(14)20-21-17/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2098549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).