2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione

C36H21Cl2FN8O3 — CID 167691690

About 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione

2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione (PubChem CID 167691690) has the molecular formula C36H21Cl2FN8O3 and a molecular weight of 703.52 g/mol. Its IUPAC name is 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
• PubChem CID: 167691690
• Molecular Formula: C36H21Cl2FN8O3
• Molecular Weight: 703.52 g/mol
• Exact Mass: 702.11
• IUPAC Name: 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1c1n[nH]c2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12
• InChI: InChI=1S/C36H21Cl2FN8O3/c37-18-6-8-28(45-15-30(38)42-44-45)22(12-18)17-10-29-24-13-25(24)32(46(29)31(48)11-17)27-14-23(33(39)40-27)16-5-7-21-26(9-16)41-43-34(21)47-35(49)19-3-1-2-4-20(19)36(47)50/h1-12,15,24-25,32H,13-14H2,(H,41,43)/t24-,25+,32+/m1/s1
• InChIKey: HPBWKPLHXIWNPG-NPPPIGHJSA-N
• XLogP: 6.92
• TPSA: 131.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.52
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?

The IUPAC name of 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione (CID 167691690) is 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1n[nH]c2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.

What is the InChIKey of 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?

The InChIKey is HPBWKPLHXIWNPG-NPPPIGHJSA-N. The full InChI is InChI=1S/C36H21Cl2FN8O3/c37-18-6-8-28(45-15-30(38)42-44-45)22(12-18)17-10-29-24-13-25(24)32(46(29)31(48)11-17)27-14-23(33(39)40-27)16-5-7-21-26(9-16)41-43-34(21)47-35(49)19-3-1-2-4-20(19)36(47)50/h1-12,15,24-25,32H,13-14H2,(H,41,43)/t24-,25+,32+/m1/s1.

What are the key properties of 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?

2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione has a molecular weight of 703.52 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 167691690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).