8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

C31H22BrClN2O5 — CID 3327714

IUPAC8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
SMILESCOc1ccc(C(=O)C2C3C(=O)N(c4ccc(Cl)cc4)C(=O)C3C3C=C(C(=O)c4ccccc4)C=CN32)cc1Br
InChIInChI=1S/C31H22BrClN2O5/c1-40-24-12-7-18(15-22(24)32)29(37)27-26-25(30(38)35(31(26)39)21-10-8-20(33)9-11-21)23-16-19(13-14-34(23)27)28(36)17-5-3-2-4-6-17/h2-16,23,25-27H,1H3
InChIKeyRNNXPEVDLOTZDQ-UHFFFAOYSA-N
MW617.88 g/mol
LogP5.49
Rot. Bonds6

About 8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 3327714) has the molecular formula C31H22BrClN2O5 and a molecular weight of 617.88 g/mol. Its IUPAC name is 8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

Compound Name8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
PubChem CID3327714
Molecular FormulaC31H22BrClN2O5
Molecular Weight617.88 g/mol
Exact Mass616.04
IUPAC Name8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
SMILESCOc1ccc(C(=O)C2C3C(=O)N(c4ccc(Cl)cc4)C(=O)C3C3C=C(C(=O)c4ccccc4)C=CN32)cc1Br
InChIInChI=1S/C31H22BrClN2O5/c1-40-24-12-7-18(15-22(24)32)29(37)27-26-25(30(38)35(31(26)39)21-10-8-20(33)9-11-21)23-16-19(13-14-34(23)27)28(36)17-5-3-2-4-6-17/h2-16,23,25-27H,1H3
InChIKeyRNNXPEVDLOTZDQ-UHFFFAOYSA-N
XLogP5.49
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.88
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 99670736
(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,4R,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-phenyl-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 124894036
(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
(3aR,4S,9aR,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 98493897
(3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 98493893
8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 4921571
(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
8-benzoyl-4-(4-bromobenzoyl)-2-(4-fluorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 4976833
(3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 98455521

Frequently Asked Questions

What is the IUPAC name of 8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?
The IUPAC name of 8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 3327714) is 8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.
What is the SMILES notation for 8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?
The canonical SMILES for 8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is COc1ccc(C(=O)C2C3C(=O)N(c4ccc(Cl)cc4)C(=O)C3C3C=C(C(=O)c4ccccc4)C=CN32)cc1Br.
What is the InChIKey of 8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?
The InChIKey is RNNXPEVDLOTZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BrClN2O5/c1-40-24-12-7-18(15-22(24)32)29(37)27-26-25(30(38)35(31(26)39)21-10-8-20(33)9-11-21)23-16-19(13-14-34(23)27)28(36)17-5-3-2-4-6-17/h2-16,23,25-27H,1H3.
What are the key properties of 8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?
8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 617.88 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(4-chlorophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 3327714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).