[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

C28H28N2O3 — CID 3520659

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)c1C
InChIInChI=1S/C28H28N2O3/c1-5-15-30-18(2)16-23(20(30)4)25(31)17-33-28(32)26-19(3)27(21-11-7-6-8-12-21)29-24-14-10-9-13-22(24)26/h6-14,16H,5,15,17H2,1-4H3
InChIKeyAAWRLRYHDIXFKR-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.08
Rot. Bonds7

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 3520659) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
PubChem CID3520659
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)c1C
InChIInChI=1S/C28H28N2O3/c1-5-15-30-18(2)16-23(20(30)4)25(31)17-33-28(32)26-19(3)27(21-11-7-6-8-12-21)29-24-14-10-9-13-22(24)26/h6-14,16H,5,15,17H2,1-4H3
InChIKeyAAWRLRYHDIXFKR-UHFFFAOYSA-N
XLogP6.08
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 4997774
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2401989
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3274774
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502548
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate
CID 2649802
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4832048
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2513154
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 3571453
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 16508838
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
CID 2112514
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857248
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847157

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (CID 3520659) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is CCCn1c(C)cc(C(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is AAWRLRYHDIXFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-5-15-30-18(2)16-23(20(30)4)25(31)17-33-28(32)26-19(3)27(21-11-7-6-8-12-21)29-24-14-10-9-13-22(24)26/h6-14,16H,5,15,17H2,1-4H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 3520659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).