[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate

C21H22N2O3 — CID 2649802

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccc3ccccc3n2)c1C
InChIInChI=1S/C21H22N2O3/c1-4-11-23-14(2)12-17(15(23)3)20(24)13-26-21(25)19-10-9-16-7-5-6-8-18(16)22-19/h5-10,12H,4,11,13H2,1-3H3
InChIKeyLQICNPURVFDVHT-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.10
Rot. Bonds6

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

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 2649802) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate
PubChem CID2649802
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccc3ccccc3n2)c1C
InChIInChI=1S/C21H22N2O3/c1-4-11-23-14(2)12-17(15(23)3)20(24)13-26-21(25)19-10-9-16-7-5-6-8-18(16)22-19/h5-10,12H,4,11,13H2,1-3H3
InChIKeyLQICNPURVFDVHT-UHFFFAOYSA-N
XLogP4.10
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857248
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 3520659
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate
CID 46790349
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 8012815
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38909308
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40625537
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995265
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275044
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2649919
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670567
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528708
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645362

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate (CID 2649802) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate is CCCn1c(C)cc(C(=O)COC(=O)c2ccc3ccccc3n2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is LQICNPURVFDVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-11-23-14(2)12-17(15(23)3)20(24)13-26-21(25)19-10-9-16-7-5-6-8-18(16)22-19/h5-10,12H,4,11,13H2,1-3H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 4.10, 6 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] quinoline-2-carboxylate is sourced from PubChem (CID 2649802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).