[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate

C25H22N2O5 — CID 3284351

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1C
InChIInChI=1S/C25H22N2O5/c1-13-9-10-22(32-13)20-11-18(17-7-5-6-8-19(17)27-20)25(30)31-12-21(29)24-14(2)23(16(4)28)15(3)26-24/h5-11,26H,12H2,1-4H3
InChIKeyCHGASPRXLQSRNZ-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.99
Rot. Bonds6

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate (PubChem CID 3284351) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
PubChem CID3284351
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1C
InChIInChI=1S/C25H22N2O5/c1-13-9-10-22(32-13)20-11-18(17-7-5-6-8-19(17)27-20)25(30)31-12-21(29)24-14(2)23(16(4)28)15(3)26-24/h5-11,26H,12H2,1-4H3
InChIKeyCHGASPRXLQSRNZ-UHFFFAOYSA-N
XLogP4.99
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate with MolForge

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Related Compounds

[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3594255
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4008225
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009299
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530900
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3940714
[2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5114690
[2-(4-chlorophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4271505
(2-oxo-2-thiophen-2-ylethyl) 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 2575744
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 31100397
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2078594
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 4237914
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4031723

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate (CID 3284351) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The InChIKey is CHGASPRXLQSRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-13-9-10-22(32-13)20-11-18(17-7-5-6-8-19(17)27-20)25(30)31-12-21(29)24-14(2)23(16(4)28)15(3)26-24/h5-11,26H,12H2,1-4H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 3284351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).