methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C21H23BrN2O6 — CID 55888929

IUPACmethyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)NC(C)c2cc3c(cc2Br)OCCO3)[nH]c(C(C)=O)c1C
InChIInChI=1S/C21H23BrN2O6/c1-10-19(21(27)28-4)15(24-20(10)12(3)25)9-18(26)23-11(2)13-7-16-17(8-14(13)22)30-6-5-29-16/h7-8,11,24H,5-6,9H2,1-4H3,(H,23,26)
InChIKeyCJHYUKQCDDDDPJ-UHFFFAOYSA-N
MW479.33 g/mol
LogP3.27
Rot. Bonds6

About methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 55888929) has the molecular formula C21H23BrN2O6 and a molecular weight of 479.33 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID55888929
Molecular FormulaC21H23BrN2O6
Molecular Weight479.33 g/mol
Exact Mass478.07
IUPAC Namemethyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)NC(C)c2cc3c(cc2Br)OCCO3)[nH]c(C(C)=O)c1C
InChIInChI=1S/C21H23BrN2O6/c1-10-19(21(27)28-4)15(24-20(10)12(3)25)9-18(26)23-11(2)13-7-16-17(8-14(13)22)30-6-5-29-16/h7-8,11,24H,5-6,9H2,1-4H3,(H,23,26)
InChIKeyCJHYUKQCDDDDPJ-UHFFFAOYSA-N
XLogP3.27
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 55862478
methyl 5-acetyl-4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 51265343
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]propanamide
CID 4280356
methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55492124
methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51269877
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
CID 1008402
methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17481500
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate
CID 94819837
methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 55407204
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-cyclopentylpropanamide
CID 55863109
methyl 5-acetyl-2-[2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51113570

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 55888929) is methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)NC(C)c2cc3c(cc2Br)OCCO3)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is CJHYUKQCDDDDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O6/c1-10-19(21(27)28-4)15(24-20(10)12(3)25)9-18(26)23-11(2)13-7-16-17(8-14(13)22)30-6-5-29-16/h7-8,11,24H,5-6,9H2,1-4H3,(H,23,26).
What are the key properties of methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 479.33 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55888929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).