[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate

C19H21N3O4 — CID 2540894

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c1C
InChIInChI=1S/C19H21N3O4/c1-12-10-15(13(2)22(12)8-9-25-3)17(23)11-26-19(24)18-14-6-4-5-7-16(14)20-21-18/h4-7,10H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyWBQJAPSBKVHEAL-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.67
Rot. Bonds7

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2540894) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2540894
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c1C
InChIInChI=1S/C19H21N3O4/c1-12-10-15(13(2)22(12)8-9-25-3)17(23)11-26-19(24)18-14-6-4-5-7-16(14)20-21-18/h4-7,10H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyWBQJAPSBKVHEAL-UHFFFAOYSA-N
XLogP2.67
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(1H-indol-3-yl)-1H-pyrazole-5-carboxylate
CID 1265037
Ethyl 3,4,16-triazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,5,10,12,14-hexaene-5-carboxylate
CID 135432839
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate
CID 2084400
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2553149
[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2999212
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 3995585
[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4686732
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 5194406
methyl 3-(1-ethylindol-3-yl)-1H-pyrazole-5-carboxylate
CID 71489159
hCA XII-IN-2c
CID 145965551
methyl 3-(1-butylindol-3-yl)-1H-pyrazole-5-carboxylate
CID 145975721
[2-(N-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2378569

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2540894) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate is COCCn1c(C)cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is WBQJAPSBKVHEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-12-10-15(13(2)22(12)8-9-25-3)17(23)11-26-19(24)18-14-6-4-5-7-16(14)20-21-18/h4-7,10H,8-9,11H2,1-3H3,(H,20,21).
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2540894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).