2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C27H20Cl2N6O — CID 167590086

About 2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167590086) has the molecular formula C27H20Cl2N6O and a molecular weight of 515.40 g/mol. Its IUPAC name is 2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: 2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167590086
• Molecular Formula: C27H20Cl2N6O
• Molecular Weight: 515.40 g/mol
• Exact Mass: 514.11
• IUPAC Name: 2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: Cc1ccc(C2=C(Cl)N=C(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)cc1
• InChI: InChI=1S/C27H20Cl2N6O/c1-14-2-4-15(5-3-14)19-12-22(31-27(19)29)26-21-11-20(21)24-8-16(9-25(36)35(24)26)18-10-17(28)6-7-23(18)34-13-30-32-33-34/h2-10,13,20-21,26H,11-12H2,1H3
• InChIKey: APTCEJUEMAUIEQ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The IUPAC name of 2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167590086) is 2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

What is the SMILES notation for 2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The canonical SMILES for 2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Cc1ccc(C2=C(Cl)N=C(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)cc1.

What is the InChIKey of 2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The InChIKey is APTCEJUEMAUIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N6O/c1-14-2-4-15(5-3-14)19-12-22(31-27(19)29)26-21-11-20(21)24-8-16(9-25(36)35(24)26)18-10-17(28)6-7-23(18)34-13-30-32-33-34/h2-10,13,20-21,26H,11-12H2,1H3.

What are the key properties of 2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 515.40 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-(4-methylphenyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167590086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).