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

C21H21Br2N3O2 — CID 123520027

IUPAC3-(2-bromophenyl)-1-[[4-(3-bromophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
SMILESOc1cc(-c2ccccc2Br)c(O)n1CN1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C21H21Br2N3O2/c22-15-4-3-5-16(12-15)25-10-8-24(9-11-25)14-26-20(27)13-18(21(26)28)17-6-1-2-7-19(17)23/h1-7,12-13,27-28H,8-11,14H2
InChIKeyZMJCUGFAQKSVIQ-UHFFFAOYSA-N
MW507.23 g/mol
LogP4.87
Rot. Bonds4

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

3-(2-bromophenyl)-1-[[4-(3-bromophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol (PubChem CID 123520027) has the molecular formula C21H21Br2N3O2 and a molecular weight of 507.23 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[[4-(3-bromophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[[4-(3-bromophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
PubChem CID123520027
Molecular FormulaC21H21Br2N3O2
Molecular Weight507.23 g/mol
Exact Mass505.00
IUPAC Name3-(2-bromophenyl)-1-[[4-(3-bromophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
SMILESOc1cc(-c2ccccc2Br)c(O)n1CN1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C21H21Br2N3O2/c22-15-4-3-5-16(12-15)25-10-8-24(9-11-25)14-26-20(27)13-18(21(26)28)17-6-1-2-7-19(17)23/h1-7,12-13,27-28H,8-11,14H2
InChIKeyZMJCUGFAQKSVIQ-UHFFFAOYSA-N
XLogP4.87
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.23
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[[4-(3-bromophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
The IUPAC name of 3-(2-bromophenyl)-1-[[4-(3-bromophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol (CID 123520027) is 3-(2-bromophenyl)-1-[[4-(3-bromophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-(2-bromophenyl)-1-[[4-(3-bromophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
The canonical SMILES for 3-(2-bromophenyl)-1-[[4-(3-bromophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol is Oc1cc(-c2ccccc2Br)c(O)n1CN1CCN(c2cccc(Br)c2)CC1.
What is the InChIKey of 3-(2-bromophenyl)-1-[[4-(3-bromophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
The InChIKey is ZMJCUGFAQKSVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2N3O2/c22-15-4-3-5-16(12-15)25-10-8-24(9-11-25)14-26-20(27)13-18(21(26)28)17-6-1-2-7-19(17)23/h1-7,12-13,27-28H,8-11,14H2.
What are the key properties of 3-(2-bromophenyl)-1-[[4-(3-bromophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
3-(2-bromophenyl)-1-[[4-(3-bromophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol has a molecular weight of 507.23 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[[4-(3-bromophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol is sourced from PubChem (CID 123520027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).