methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate

C19H21BrN2O5 — CID 56580724

IUPACmethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C19H21BrN2O5/c1-12-9-16(13(2)22(12)15-7-5-14(20)6-8-15)19(25)21(10-17(23)26-3)11-18(24)27-4/h5-9H,10-11H2,1-4H3
InChIKeyNSIQDDXRXZZRID-UHFFFAOYSA-N
MW437.29 g/mol
LogP2.64
Rot. Bonds6

About methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 56580724) has the molecular formula C19H21BrN2O5 and a molecular weight of 437.29 g/mol. Its IUPAC name is methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID56580724
Molecular FormulaC19H21BrN2O5
Molecular Weight437.29 g/mol
Exact Mass436.06
IUPAC Namemethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C19H21BrN2O5/c1-12-9-16(13(2)22(12)15-7-5-14(20)6-8-15)19(25)21(10-17(23)26-3)11-18(24)27-4/h5-9H,10-11H2,1-4H3
InChIKeyNSIQDDXRXZZRID-UHFFFAOYSA-N
XLogP2.64
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-N-dimorpholin-4-ylphosphoryl-2,5-dimethylpyrrole-3-carboxamide
CID 4491455
1-[1-(4-Bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone chloride
CID 16195938
1-(4-Bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 2339272
Ethyl 2-(1,3-dimethyl-4,6-dioxo-2-phenyl-pyrrolo[3,4-c]pyrrol-5-yl)acetate
CID 389008
1-[1-(4-Bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone
CID 2480164
1-(4-bromophenyl)-N,2,5-trimethyl-N-[2-(methylamino)-2-oxoethyl]pyrrole-3-carboxamide
CID 53514054
1-(1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone dioxalate
CID 18558808
methyl [(5E)-5-{[1-(4-bromo-2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1290816
1-[2-[1-(4-Bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one
CID 2540736
Methyl 2-[5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2928243
Methyl 2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-2-methylpropanoate
CID 51114745
methyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate
CID 51127982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate (CID 56580724) is methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)C(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C.
What is the InChIKey of methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is NSIQDDXRXZZRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O5/c1-12-9-16(13(2)22(12)15-7-5-14(20)6-8-15)19(25)21(10-17(23)26-3)11-18(24)27-4/h5-9H,10-11H2,1-4H3.
What are the key properties of methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 437.29 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 56580724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).