[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

C24H23BrN2O5 — CID 36692272

IUPAC[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cc3c(cc2Br)OCCO3)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H23BrN2O5/c1-15-10-18(16(2)27(15)13-17-6-4-3-5-7-17)24(29)32-14-23(28)26-20-12-22-21(11-19(20)25)30-8-9-31-22/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,26,28)
InChIKeyKANQAJNTXSWMPS-UHFFFAOYSA-N
MW499.36 g/mol
LogP4.48
Rot. Bonds6

About [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 36692272) has the molecular formula C24H23BrN2O5 and a molecular weight of 499.36 g/mol. Its IUPAC name is [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID36692272
Molecular FormulaC24H23BrN2O5
Molecular Weight499.36 g/mol
Exact Mass498.08
IUPAC Name[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cc3c(cc2Br)OCCO3)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H23BrN2O5/c1-15-10-18(16(2)27(15)13-17-6-4-3-5-7-17)24(29)32-14-23(28)26-20-12-22-21(11-19(20)25)30-8-9-31-22/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,26,28)
InChIKeyKANQAJNTXSWMPS-UHFFFAOYSA-N
XLogP4.48
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672322
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 46669929
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29484062
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 27540072
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 51564697
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672366
[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508587
[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 41428084
2-[[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylamino]-N-(2-bromophenyl)acetamide
CID 24681191
[2-(2-fluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508682
[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508755

Frequently Asked Questions

What is the IUPAC name of [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (CID 36692272) is [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2cc3c(cc2Br)OCCO3)c(C)n1Cc1ccccc1.
What is the InChIKey of [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is KANQAJNTXSWMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O5/c1-15-10-18(16(2)27(15)13-17-6-4-3-5-7-17)24(29)32-14-23(28)26-20-12-22-21(11-19(20)25)30-8-9-31-22/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,26,28).
What are the key properties of [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 499.36 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 36692272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).