ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H21ClN2O6 — CID 2417851

IUPACethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C20H21ClN2O6/c1-4-28-20(27)17-11(2)18(23-12(17)3)15(24)10-29-16(25)9-22-19(26)13-7-5-6-8-14(13)21/h5-8,23H,4,9-10H2,1-3H3,(H,22,26)
InChIKeyGTCYEJNCQNQGKS-UHFFFAOYSA-N
MW420.85 g/mol
LogP2.62
Rot. Bonds8

About ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2417851) has the molecular formula C20H21ClN2O6 and a molecular weight of 420.85 g/mol. Its IUPAC name is ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2417851
Molecular FormulaC20H21ClN2O6
Molecular Weight420.85 g/mol
Exact Mass420.11
IUPAC Nameethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C20H21ClN2O6/c1-4-28-20(27)17-11(2)18(23-12(17)3)15(24)10-29-16(25)9-22-19(26)13-7-5-6-8-14(13)21/h5-8,23H,4,9-10H2,1-3H3,(H,22,26)
InChIKeyGTCYEJNCQNQGKS-UHFFFAOYSA-N
XLogP2.62
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2417851) is ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccccc2Cl)c1C.
What is the InChIKey of ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is GTCYEJNCQNQGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6/c1-4-28-20(27)17-11(2)18(23-12(17)3)15(24)10-29-16(25)9-22-19(26)13-7-5-6-8-14(13)21/h5-8,23H,4,9-10H2,1-3H3,(H,22,26).
What are the key properties of ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 420.85 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-[(2-chlorobenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2417851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).