3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol

C22H24BrN3O3 — CID 90717390

IUPAC3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
SMILESCOc1ccccc1N1CCN(Cn2c(O)cc(-c3cccc(Br)c3)c2O)CC1
InChIInChI=1S/C22H24BrN3O3/c1-29-20-8-3-2-7-19(20)25-11-9-24(10-12-25)15-26-21(27)14-18(22(26)28)16-5-4-6-17(23)13-16/h2-8,13-14,27-28H,9-12,15H2,1H3
InChIKeySDCBKVHTNSVSJY-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.12
Rot. Bonds5

About 3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol

3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol (PubChem CID 90717390) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
PubChem CID90717390
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Name3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
SMILESCOc1ccccc1N1CCN(Cn2c(O)cc(-c3cccc(Br)c3)c2O)CC1
InChIInChI=1S/C22H24BrN3O3/c1-29-20-8-3-2-7-19(20)25-11-9-24(10-12-25)15-26-21(27)14-18(22(26)28)16-5-4-6-17(23)13-16/h2-8,13-14,27-28H,9-12,15H2,1H3
InChIKeySDCBKVHTNSVSJY-UHFFFAOYSA-N
XLogP4.12
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
The IUPAC name of 3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol (CID 90717390) is 3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
The canonical SMILES for 3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol is COc1ccccc1N1CCN(Cn2c(O)cc(-c3cccc(Br)c3)c2O)CC1.
What is the InChIKey of 3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
The InChIKey is SDCBKVHTNSVSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-29-20-8-3-2-7-19(20)25-11-9-24(10-12-25)15-26-21(27)14-18(22(26)28)16-5-4-6-17(23)13-16/h2-8,13-14,27-28H,9-12,15H2,1H3.
What are the key properties of 3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol has a molecular weight of 458.36 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol is sourced from PubChem (CID 90717390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).