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Ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H20N2O5 — CID 18082478

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)OC)c1C
InChIInChI=1S/C18H20N2O5/c1-5-25-18(23)14-10(2)15(19-11(14)3)16(21)20-13-9-7-6-8-12(13)17(22)24-4/h6-9,19H,5H2,1-4H3,(H,20,21)
InChIKeyOJFYIHDDBZOOQN-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.85
Rot. Bonds5

About Ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

Ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 18082478) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound NameEthyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID18082478
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Nameethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)OC)c1C
InChIInChI=1S/C18H20N2O5/c1-5-25-18(23)14-10(2)15(19-11(14)3)16(21)20-13-9-7-6-8-12(13)17(22)24-4/h6-9,19H,5H2,1-4H3,(H,20,21)
InChIKeyOJFYIHDDBZOOQN-UHFFFAOYSA-N
XLogP2.85
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of Ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 18082478) is ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for Ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for Ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)OC)c1C.
What is the InChIKey of Ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OJFYIHDDBZOOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-5-25-18(23)14-10(2)15(19-11(14)3)16(21)20-13-9-7-6-8-12(13)17(22)24-4/h6-9,19H,5H2,1-4H3,(H,20,21).
What are the key properties of Ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
Ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 18082478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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