4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione

C22H20BrClN2O2 — CID 3445032

IUPAC4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
SMILESO=C1C2C(C(=O)N1c1ccc(Cl)cc1)C(c1ccc(Br)cc1)N1CCCCC21
InChIInChI=1S/C22H20BrClN2O2/c23-14-6-4-13(5-7-14)20-19-18(17-3-1-2-12-25(17)20)21(27)26(22(19)28)16-10-8-15(24)9-11-16/h4-11,17-20H,1-3,12H2
InChIKeyCXDSWJNSKIAUTF-UHFFFAOYSA-N
MW459.77 g/mol
LogP4.82
Rot. Bonds2

About 4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione

4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 3445032) has the molecular formula C22H20BrClN2O2 and a molecular weight of 459.77 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
PubChem CID3445032
Molecular FormulaC22H20BrClN2O2
Molecular Weight459.77 g/mol
Exact Mass458.04
IUPAC Name4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
SMILESO=C1C2C(C(=O)N1c1ccc(Cl)cc1)C(c1ccc(Br)cc1)N1CCCCC21
InChIInChI=1S/C22H20BrClN2O2/c23-14-6-4-13(5-7-14)20-19-18(17-3-1-2-12-25(17)20)21(27)26(22(19)28)16-10-8-15(24)9-11-16/h4-11,17-20H,1-3,12H2
InChIKeyCXDSWJNSKIAUTF-UHFFFAOYSA-N
XLogP4.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.77
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 41069239
(2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 92557139
2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 130177069
(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457098
4,7,11,14-tetrakis(4-chlorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 3895923
(10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione
CID 6586546
(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390760
(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7367459
(3R,4R)-3-amino-4-(4-bromophenyl)-1-(4-chlorophenyl)azetidin-2-one
CID 124504085
(3aS,4R,8aR,8bR)-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99978935
(3aS,4R,8aR,8bR)-4-(4-chlorobenzoyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99983625
(3aS,4S,8aR,8bR)-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7174830

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
The IUPAC name of 4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 3445032) is 4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione.
What is the SMILES notation for 4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
The canonical SMILES for 4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione is O=C1C2C(C(=O)N1c1ccc(Cl)cc1)C(c1ccc(Br)cc1)N1CCCCC21.
What is the InChIKey of 4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
The InChIKey is CXDSWJNSKIAUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN2O2/c23-14-6-4-13(5-7-14)20-19-18(17-3-1-2-12-25(17)20)21(27)26(22(19)28)16-10-8-15(24)9-11-16/h4-11,17-20H,1-3,12H2.
What are the key properties of 4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 459.77 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 3445032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).