[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate

C24H22BrNO5 — CID 3962047

IUPAC[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2ccc(Br)cc2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H22BrNO5/c1-15-9-20(21(27)13-29-24(28)11-17-3-6-19(25)7-4-17)16(2)26(15)12-18-5-8-22-23(10-18)31-14-30-22/h3-10H,11-14H2,1-2H3
InChIKeyXKPYDJDHWZXYFU-UHFFFAOYSA-N
MW484.35 g/mol
LogP4.61
Rot. Bonds7

About [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate (PubChem CID 3962047) has the molecular formula C24H22BrNO5 and a molecular weight of 484.35 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
PubChem CID3962047
Molecular FormulaC24H22BrNO5
Molecular Weight484.35 g/mol
Exact Mass483.07
IUPAC Name[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2ccc(Br)cc2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H22BrNO5/c1-15-9-20(21(27)13-29-24(28)11-17-3-6-19(25)7-4-17)16(2)26(15)12-18-5-8-22-23(10-18)31-14-30-22/h3-10H,11-14H2,1-2H3
InChIKeyXKPYDJDHWZXYFU-UHFFFAOYSA-N
XLogP4.61
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-bromophenyl)sulfanylethanone
CID 5160247
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4857643
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2482459
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 166197271
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 4001325
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-fluorothiophene-2-carboxylate
CID 166384866
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 4783423
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 4857638
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259998
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259999
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 4648605

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate (CID 3962047) is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate is Cc1cc(C(=O)COC(=O)Cc2ccc(Br)cc2)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The InChIKey is XKPYDJDHWZXYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO5/c1-15-9-20(21(27)13-29-24(28)11-17-3-6-19(25)7-4-17)16(2)26(15)12-18-5-8-22-23(10-18)31-14-30-22/h3-10H,11-14H2,1-2H3.
What are the key properties of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate?
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate has a molecular weight of 484.35 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 3962047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).