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

C28H20Cl2FN7O — CID 167594559

About 2-[5-chloro-4-(4-fluoro-2,3-dihydro-1H-indol-5-yl)-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-fluoro-2,3-dihydro-1H-indol-5-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167594559) has the molecular formula C28H20Cl2FN7O and a molecular weight of 560.42 g/mol. Its IUPAC name is 2-[5-chloro-4-(4-fluoro-2,3-dihydro-1H-indol-5-yl)-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-fluoro-2,3-dihydro-1H-indol-5-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167594559
• Molecular Formula: C28H20Cl2FN7O
• Molecular Weight: 560.42 g/mol
• Exact Mass: 559.11
• IUPAC Name: 2-[5-chloro-4-(4-fluoro-2,3-dihydro-1H-indol-5-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1C(C1=NC(Cl)=C(c3ccc4c(c3F)CCN4)C1)C1CC21
• InChI: InChI=1S/C28H20Cl2FN7O/c29-14-1-4-23(37-12-33-35-36-37)17(9-14)13-7-24-18-10-19(18)27(38(24)25(39)8-13)22-11-20(28(30)34-22)15-2-3-21-16(26(15)31)5-6-32-21/h1-4,7-9,12,18-19,27,32H,5-6,10-11H2
• InChIKey: RTESSZROOPMVAI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.42
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-fluoro-2,3-dihydro-1H-indol-5-yl)-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-fluoro-2,3-dihydro-1H-indol-5-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167594559) is 2-[5-chloro-4-(4-fluoro-2,3-dihydro-1H-indol-5-yl)-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-fluoro-2,3-dihydro-1H-indol-5-yl)-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-fluoro-2,3-dihydro-1H-indol-5-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1C(C1=NC(Cl)=C(c3ccc4c(c3F)CCN4)C1)C1CC21.

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

The InChIKey is RTESSZROOPMVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2FN7O/c29-14-1-4-23(37-12-33-35-36-37)17(9-14)13-7-24-18-10-19(18)27(38(24)25(39)8-13)22-11-20(28(30)34-22)15-2-3-21-16(26(15)31)5-6-32-21/h1-4,7-9,12,18-19,27,32H,5-6,10-11H2.

What are the key properties of 2-[5-chloro-4-(4-fluoro-2,3-dihydro-1H-indol-5-yl)-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-fluoro-2,3-dihydro-1H-indol-5-yl)-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 560.42 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-(4-fluoro-2,3-dihydro-1H-indol-5-yl)-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 167594559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).