ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

C18H21BrN2O3 — CID 9159152

IUPACethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)Nc2ccc(Br)cc2C)c1C
InChIInChI=1S/C18H21BrN2O3/c1-5-24-18(23)15-9-12(3)21(13(15)4)10-17(22)20-16-7-6-14(19)8-11(16)2/h6-9H,5,10H2,1-4H3,(H,20,22)
InChIKeyOZURGIUHTJLKNB-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.99
Rot. Bonds5

About ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 9159152) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID9159152
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Nameethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)Nc2ccc(Br)cc2C)c1C
InChIInChI=1S/C18H21BrN2O3/c1-5-24-18(23)15-9-12(3)21(13(15)4)10-17(22)20-16-7-6-14(19)8-11(16)2/h6-9H,5,10H2,1-4H3,(H,20,22)
InChIKeyOZURGIUHTJLKNB-UHFFFAOYSA-N
XLogP3.99
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979241
ethyl 2,5-dimethyl-1-[2-(4-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 8006583
ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 9039178
2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
CID 7130686
N-(4-bromo-2-methylphenyl)-2-pyrrol-1-ylacetamide
CID 110688631
ethyl 4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]benzoate
CID 34568390
ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 17336731
ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 29221264
1-benzyl-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxamide
CID 34400540
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
ethyl 1-[2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]anilino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46584608
ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 9327528

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (CID 9159152) is ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)Nc2ccc(Br)cc2C)c1C.
What is the InChIKey of ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is OZURGIUHTJLKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-5-24-18(23)15-9-12(3)21(13(15)4)10-17(22)20-16-7-6-14(19)8-11(16)2/h6-9H,5,10H2,1-4H3,(H,20,22).
What are the key properties of ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 9159152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).