dimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate

C26H22BrNO4 — CID 102287969

IUPACdimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)C1=C[C@H](c2cccc(Br)c2)[C@](C(=O)OC)(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C26H22BrNO4/c1-31-24(29)23-17-22(18-10-9-13-20(27)16-18)26(25(30)32-2,19-11-5-3-6-12-19)28(23)21-14-7-4-8-15-21/h3-17,22H,1-2H3/t22-,26+/m1/s1
InChIKeyJBLZMCQTTFJUIM-GJZUVCINSA-N
MW492.37 g/mol
LogP5.18
Rot. Bonds5

About dimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate

dimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate (PubChem CID 102287969) has the molecular formula C26H22BrNO4 and a molecular weight of 492.37 g/mol. Its IUPAC name is dimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate
PubChem CID102287969
Molecular FormulaC26H22BrNO4
Molecular Weight492.37 g/mol
Exact Mass491.07
IUPAC Namedimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)C1=C[C@H](c2cccc(Br)c2)[C@](C(=O)OC)(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C26H22BrNO4/c1-31-24(29)23-17-22(18-10-9-13-20(27)16-18)26(25(30)32-2,19-11-5-3-6-12-19)28(23)21-14-7-4-8-15-21/h3-17,22H,1-2H3/t22-,26+/m1/s1
InChIKeyJBLZMCQTTFJUIM-GJZUVCINSA-N
XLogP5.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate (CID 102287969) is dimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate is COC(=O)C1=C[C@H](c2cccc(Br)c2)[C@](C(=O)OC)(c2ccccc2)N1c1ccccc1.
What is the InChIKey of dimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate?
The InChIKey is JBLZMCQTTFJUIM-GJZUVCINSA-N. The full InChI is InChI=1S/C26H22BrNO4/c1-31-24(29)23-17-22(18-10-9-13-20(27)16-18)26(25(30)32-2,19-11-5-3-6-12-19)28(23)21-14-7-4-8-15-21/h3-17,22H,1-2H3/t22-,26+/m1/s1.
What are the key properties of dimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate?
dimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate has a molecular weight of 492.37 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 102287969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).