[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate

C19H18N2O4 — CID 2429802

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccncc2)c(C)n1Cc1ccco1
InChIInChI=1S/C19H18N2O4/c1-13-10-17(14(2)21(13)11-16-4-3-9-24-16)18(22)12-25-19(23)15-5-7-20-8-6-15/h3-10H,11-12H2,1-2H3
InChIKeyPPVQVVYILHCBSQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.18
Rot. Bonds6

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 2429802) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
PubChem CID2429802
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccncc2)c(C)n1Cc1ccco1
InChIInChI=1S/C19H18N2O4/c1-13-10-17(14(2)21(13)11-16-4-3-9-24-16)18(22)12-25-19(23)15-5-7-20-8-6-15/h3-10H,11-12H2,1-2H3
InChIKeyPPVQVVYILHCBSQ-UHFFFAOYSA-N
XLogP3.18
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate (CID 2429802) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate is Cc1cc(C(=O)COC(=O)c2ccncc2)c(C)n1Cc1ccco1.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is PPVQVVYILHCBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13-10-17(14(2)21(13)11-16-4-3-9-24-16)18(22)12-25-19(23)15-5-7-20-8-6-15/h3-10H,11-12H2,1-2H3.
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 2429802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).