[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate

C20H21N3O3 — CID 2379218

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C20H21N3O3/c1-12(2)14-9-6-7-13(3)18(14)21-17(24)11-26-20(25)19-15-8-4-5-10-16(15)22-23-19/h4-10,12H,11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyMUPOUMAADXGCEN-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.79
Rot. Bonds5

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2379218) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2379218
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C20H21N3O3/c1-12(2)14-9-6-7-13(3)18(14)21-17(24)11-26-20(25)19-15-8-4-5-10-16(15)22-23-19/h4-10,12H,11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyMUPOUMAADXGCEN-UHFFFAOYSA-N
XLogP3.79
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956451
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502896
1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 9112146
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2478469
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228723
[2-(tert-butylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534563
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727437
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799895
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2479149
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2337018
[2-(4-ethoxyanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2346483

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2379218) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1n[nH]c2ccccc12.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is MUPOUMAADXGCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12(2)14-9-6-7-13(3)18(14)21-17(24)11-26-20(25)19-15-8-4-5-10-16(15)22-23-19/h4-10,12H,11H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2379218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).