6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C31H24ClFN6O — CID 167625659

About 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167625659) has the molecular formula C31H24ClFN6O and a molecular weight of 551.03 g/mol. Its IUPAC name is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167625659
• Molecular Formula: C31H24ClFN6O
• Molecular Weight: 551.03 g/mol
• Exact Mass: 550.17
• IUPAC Name: 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: C=C1CCc2cc(C3=NC(F)=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc2C1
• InChI: InChI=1S/C31H24ClFN6O/c1-16-2-3-18-9-19(5-4-17(18)8-16)26-14-25(31(33)35-26)30-24-13-23(24)28-10-20(11-29(40)39(28)30)22-12-21(32)6-7-27(22)38-15-34-36-37-38/h4-7,9-12,15,23-24,30H,1-3,8,13-14H2
• InChIKey: BHXIMROSUOJGAD-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.03
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The IUPAC name of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167625659) is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

What is the SMILES notation for 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The canonical SMILES for 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is C=C1CCc2cc(C3=NC(F)=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc2C1.

What is the InChIKey of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The InChIKey is BHXIMROSUOJGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClFN6O/c1-16-2-3-18-9-19(5-4-17(18)8-16)26-14-25(31(33)35-26)30-24-13-23(24)28-10-20(11-29(40)39(28)30)22-12-21(32)6-7-27(22)38-15-34-36-37-38/h4-7,9-12,15,23-24,30H,1-3,8,13-14H2.

What are the key properties of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 551.03 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167625659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).