ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate

C20H23BrN2O3 — CID 43954394

IUPACethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)Nc2ccc(Br)c(C)c2)c(C)c1C(=O)OCC
InChIInChI=1S/C20H23BrN2O3/c1-6-10-23-14(5)17(13(4)18(23)20(25)26-7-2)19(24)22-15-8-9-16(21)12(3)11-15/h6,8-9,11H,1,7,10H2,2-5H3,(H,22,24)
InChIKeyGENTWHPDYBFPGH-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.79
Rot. Bonds6

About ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate

ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate (PubChem CID 43954394) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
PubChem CID43954394
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Nameethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)Nc2ccc(Br)c(C)c2)c(C)c1C(=O)OCC
InChIInChI=1S/C20H23BrN2O3/c1-6-10-23-14(5)17(13(4)18(23)20(25)26-7-2)19(24)22-15-8-9-16(21)12(3)11-15/h6,8-9,11H,1,7,10H2,2-5H3,(H,22,24)
InChIKeyGENTWHPDYBFPGH-UHFFFAOYSA-N
XLogP4.79
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(3-fluoro-4-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954381
ethyl 3,5-dimethyl-4-[(4-phenoxyphenyl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
CID 43954347
ethyl 4-[(2,4-dimethylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954367
ethyl 4-[(5-acetamido-2-methoxyphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954425
ethyl 3,5-dimethyl-4-(1,2-oxazol-3-ylcarbamoyl)-1-prop-2-enylpyrrole-2-carboxylate
CID 43954415
ethyl 4-[(2,4-dichlorophenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954358
ethyl 3,5-dimethyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
CID 43954354
ethyl 3,5-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-1-prop-2-enylpyrrole-2-carboxylate
CID 43954406
ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 20879123
ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954253
ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954261
ethyl 4-(cyclododecylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954273

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate (CID 43954394) is ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate is C=CCn1c(C)c(C(=O)Nc2ccc(Br)c(C)c2)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The InChIKey is GENTWHPDYBFPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-6-10-23-14(5)17(13(4)18(23)20(25)26-7-2)19(24)22-15-8-9-16(21)12(3)11-15/h6,8-9,11H,1,7,10H2,2-5H3,(H,22,24).
What are the key properties of ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate has a molecular weight of 419.32 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate is sourced from PubChem (CID 43954394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).