2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C21H28N2O5 — CID 8508492

IUPAC2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c1C
InChIInChI=1S/C21H28N2O5/c1-8-23-12(4)9-16(15(23)7)17(24)10-27-21(26)19-13(5)18(14(6)22-19)20(25)28-11(2)3/h9,11,22H,8,10H2,1-7H3
InChIKeyWTABQUQPKUREDP-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.67
Rot. Bonds7

About 2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 8508492) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID8508492
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c1C
InChIInChI=1S/C21H28N2O5/c1-8-23-12(4)9-16(15(23)7)17(24)10-27-21(26)19-13(5)18(14(6)22-19)20(25)28-11(2)3/h9,11,22H,8,10H2,1-7H3
InChIKeyWTABQUQPKUREDP-UHFFFAOYSA-N
XLogP3.67
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500525
2-O-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 42899056
2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508650
2-O-[2-(tert-butylamino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508633
2-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55357639
2-O-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508865
2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55401252
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904196
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8634298
2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30204257
2-O-[2-(3-chloroanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508957
2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508545

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 8508492) is 2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCn1c(C)cc(C(=O)COC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c1C.
What is the InChIKey of 2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is WTABQUQPKUREDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-8-23-12(4)9-16(15(23)7)17(24)10-27-21(26)19-13(5)18(14(6)22-19)20(25)28-11(2)3/h9,11,22H,8,10H2,1-7H3.
What are the key properties of 2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 388.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 8508492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).