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

C20H23N3O4 — CID 5194406

IUPAC[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c1C
InChIInChI=1S/C20H23N3O4/c1-12-9-16(14(3)23(12)13(2)10-26-4)18(24)11-27-20(25)19-15-7-5-6-8-17(15)21-22-19/h5-9,13H,10-11H2,1-4H3,(H,21,22)
InChIKeyRCENUALKGFBVRI-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.23
Rot. Bonds7

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

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 5194406) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID5194406
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c1C
InChIInChI=1S/C20H23N3O4/c1-12-9-16(14(3)23(12)13(2)10-26-4)18(24)11-27-20(25)19-15-7-5-6-8-17(15)21-22-19/h5-9,13H,10-11H2,1-4H3,(H,21,22)
InChIKeyRCENUALKGFBVRI-UHFFFAOYSA-N
XLogP3.23
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 5194406) is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate is COCC(C)n1c(C)cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c1C.
What is the InChIKey of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is RCENUALKGFBVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-12-9-16(14(3)23(12)13(2)10-26-4)18(24)11-27-20(25)19-15-7-5-6-8-17(15)21-22-19/h5-9,13H,10-11H2,1-4H3,(H,21,22).
What are the key properties of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 5194406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).