(3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

C30H21BrN2O4 — CID 124894036

IUPAC(3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
SMILESO=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1
InChIInChI=1S/C30H21BrN2O4/c31-21-13-11-19(12-14-21)28(35)26-25-24(29(36)33(30(25)37)22-9-5-2-6-10-22)23-17-20(15-16-32(23)26)27(34)18-7-3-1-4-8-18/h1-17,23-26H/t23-,24+,25-,26-/m1/s1
InChIKeyAVPVIRDEOZPSQD-XDZVQPMWSA-N
MW553.41 g/mol
LogP4.83
Rot. Bonds5

About (3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

(3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 124894036) has the molecular formula C30H21BrN2O4 and a molecular weight of 553.41 g/mol. Its IUPAC name is (3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
PubChem CID124894036
Molecular FormulaC30H21BrN2O4
Molecular Weight553.41 g/mol
Exact Mass552.07
IUPAC Name(3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
SMILESO=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1
InChIInChI=1S/C30H21BrN2O4/c31-21-13-11-19(12-14-21)28(35)26-25-24(29(36)33(30(25)37)22-9-5-2-6-10-22)23-17-20(15-16-32(23)26)27(34)18-7-3-1-4-8-18/h1-17,23-26H/t23-,24+,25-,26-/m1/s1
InChIKeyAVPVIRDEOZPSQD-XDZVQPMWSA-N
XLogP4.83
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.41
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

8-benzoyl-4-(4-bromobenzoyl)-2-(4-fluorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 4976833
(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(4-fluorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 100869319
(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 100865839
(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 100890176
(3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-[3-(trifluoromethyl)phenyl]-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 100862184
(3aS,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(2-fluorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 124894804
(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(2,4-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 100865738
(3aS,4R,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(3,5-dichlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 98455389
(3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 92980295
(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 6581163
8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 4921571
8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 3327714

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?
The IUPAC name of (3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 124894036) is (3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.
What is the SMILES notation for (3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?
The canonical SMILES for (3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1.
What is the InChIKey of (3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?
The InChIKey is AVPVIRDEOZPSQD-XDZVQPMWSA-N. The full InChI is InChI=1S/C30H21BrN2O4/c31-21-13-11-19(12-14-21)28(35)26-25-24(29(36)33(30(25)37)22-9-5-2-6-10-22)23-17-20(15-16-32(23)26)27(34)18-7-3-1-4-8-18/h1-17,23-26H/t23-,24+,25-,26-/m1/s1.
What are the key properties of (3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?
(3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 553.41 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 124894036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).