ethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate

C18H23N3O3 — CID 3243321

IUPACethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCc2ccccn2)c(C)n1CC
InChIInChI=1S/C18H23N3O3/c1-5-21-13(4)15(12(3)16(21)18(23)24-6-2)17(22)20-11-14-9-7-8-10-19-14/h7-10H,5-6,11H2,1-4H3,(H,20,22)
InChIKeyICVYJFGEDQPWBP-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.63
Rot. Bonds6

About ethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate

ethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate (PubChem CID 3243321) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate
PubChem CID3243321
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCc2ccccn2)c(C)n1CC
InChIInChI=1S/C18H23N3O3/c1-5-21-13(4)15(12(3)16(21)18(23)24-6-2)17(22)20-11-14-9-7-8-10-19-14/h7-10H,5-6,11H2,1-4H3,(H,20,22)
InChIKeyICVYJFGEDQPWBP-UHFFFAOYSA-N
XLogP2.63
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 3236702
1-ethyl-2,3-dimethyl-N-(pyridin-2-ylmethyl)indole-5-carboxamide
CID 35524105
ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954507
ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate
CID 43954094
ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 20879123
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
ethyl 2-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate
CID 108501782
ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate
CID 109047539
ethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate
CID 42821142
ethyl 4-[bis(2-methoxyethyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 43954057
ethyl 4-[2-[benzoyl(methyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672812
ethyl 1-benzyl-3,5-dimethyl-4-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate (CID 3243321) is ethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)NCc2ccccn2)c(C)n1CC.
What is the InChIKey of ethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate?
The InChIKey is ICVYJFGEDQPWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-5-21-13(4)15(12(3)16(21)18(23)24-6-2)17(22)20-11-14-9-7-8-10-19-14/h7-10H,5-6,11H2,1-4H3,(H,20,22).
What are the key properties of ethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate?
ethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 3243321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).