ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate

C18H23N3O3 — CID 53008695

IUPACethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CCC(=O)NCc2cccnc2)c1C
InChIInChI=1S/C18H23N3O3/c1-4-24-18(23)17-12(2)15(21-13(17)3)7-8-16(22)20-11-14-6-5-9-19-10-14/h5-6,9-10,21H,4,7-8,11H2,1-3H3,(H,20,22)
InChIKeyGXAAHRUCOBZLKH-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.45
Rot. Bonds7

About ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate (PubChem CID 53008695) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate
PubChem CID53008695
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CCC(=O)NCc2cccnc2)c1C
InChIInChI=1S/C18H23N3O3/c1-4-24-18(23)17-12(2)15(21-13(17)3)7-8-16(22)20-11-14-6-5-9-19-10-14/h5-6,9-10,21H,4,7-8,11H2,1-3H3,(H,20,22)
InChIKeyGXAAHRUCOBZLKH-UHFFFAOYSA-N
XLogP2.45
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate (CID 53008695) is ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CCC(=O)NCc2cccnc2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate?
The InChIKey is GXAAHRUCOBZLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-4-24-18(23)17-12(2)15(21-13(17)3)7-8-16(22)20-11-14-6-5-9-19-10-14/h5-6,9-10,21H,4,7-8,11H2,1-3H3,(H,20,22).
What are the key properties of ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53008695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).