[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C21H23N3O5 — CID 2539968

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C
InChIInChI=1S/C21H23N3O5/c1-14-12-18(15(2)24(14)10-11-28-3)19(25)13-29-21(27)16-4-6-17(7-5-16)23-20(26)8-9-22/h4-7,12H,8,10-11,13H2,1-3H3,(H,23,26)
InChIKeyDKWMVCTYDLYNMK-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.64
Rot. Bonds9

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 2539968) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID2539968
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C
InChIInChI=1S/C21H23N3O5/c1-14-12-18(15(2)24(14)10-11-28-3)19(25)13-29-21(27)16-4-6-17(7-5-16)23-20(26)8-9-22/h4-7,12H,8,10-11,13H2,1-3H3,(H,23,26)
InChIKeyDKWMVCTYDLYNMK-UHFFFAOYSA-N
XLogP2.64
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 2539968) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is COCCn1c(C)cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is DKWMVCTYDLYNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14-12-18(15(2)24(14)10-11-28-3)19(25)13-29-21(27)16-4-6-17(7-5-16)23-20(26)8-9-22/h4-7,12H,8,10-11,13H2,1-3H3,(H,23,26).
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 397.43 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 2539968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).