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

C18H18N2O3 — CID 18147850

IUPACethyl 5-[(3-ethynylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESC#Cc1cccc(NC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)c1
InChIInChI=1S/C18H18N2O3/c1-5-13-8-7-9-14(10-13)20-17(21)16-11(3)15(12(4)19-16)18(22)23-6-2/h1,7-10,19H,6H2,2-4H3,(H,20,21)
InChIKeyLSXHEMAKSHJIDE-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.04
Rot. Bonds4

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

ethyl 5-[(3-ethynylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 18147850) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 5-[(3-ethynylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-ethynylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID18147850
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Nameethyl 5-[(3-ethynylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESC#Cc1cccc(NC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)c1
InChIInChI=1S/C18H18N2O3/c1-5-13-8-7-9-14(10-13)20-17(21)16-11(3)15(12(4)19-16)18(22)23-6-2/h1,7-10,19H,6H2,2-4H3,(H,20,21)
InChIKeyLSXHEMAKSHJIDE-UHFFFAOYSA-N
XLogP3.04
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-ethynylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(3-ethynylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 18147850) is ethyl 5-[(3-ethynylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-ethynylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-ethynylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is C#Cc1cccc(NC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)c1.
What is the InChIKey of ethyl 5-[(3-ethynylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LSXHEMAKSHJIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-5-13-8-7-9-14(10-13)20-17(21)16-11(3)15(12(4)19-16)18(22)23-6-2/h1,7-10,19H,6H2,2-4H3,(H,20,21).
What are the key properties of ethyl 5-[(3-ethynylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(3-ethynylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-ethynylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 18147850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).