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

C28H19ClFN7O — CID 167542696

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

6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(4-fluoro-1H-indol-5-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167542696) has the molecular formula C28H19ClFN7O and a molecular weight of 523.96 g/mol. Its IUPAC name is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(4-fluoro-1H-indol-5-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(4-fluoro-1H-indol-5-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167542696
• Molecular Formula: C28H19ClFN7O
• Molecular Weight: 523.96 g/mol
• Exact Mass: 523.13
• IUPAC Name: 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(4-fluoro-1H-indol-5-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1C(C1=NC=C(c3ccc4[nH]ccc4c3F)C1)C1CC21
• InChI: InChI=1S/C28H19ClFN7O/c29-16-1-4-24(36-13-33-34-35-36)19(10-16)14-8-25-20-11-21(20)28(37(25)26(38)9-14)23-7-15(12-32-23)17-2-3-22-18(27(17)30)5-6-31-22/h1-6,8-10,12-13,20-21,28,31H,7,11H2
• InChIKey: LMWARAJGHQIYEZ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 93.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.96
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(4-fluoro-1H-indol-5-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167542696) is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(4-fluoro-1H-indol-5-yl)-3H-pyrrol-2-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-[4-(4-fluoro-1H-indol-5-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The canonical SMILES for 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(4-fluoro-1H-indol-5-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1C(C1=NC=C(c3ccc4[nH]ccc4c3F)C1)C1CC21.

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

The InChIKey is LMWARAJGHQIYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClFN7O/c29-16-1-4-24(36-13-33-34-35-36)19(10-16)14-8-25-20-11-21(20)28(37(25)26(38)9-14)23-7-15(12-32-23)17-2-3-22-18(27(17)30)5-6-31-22/h1-6,8-10,12-13,20-21,28,31H,7,11H2.

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

6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(4-fluoro-1H-indol-5-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 523.96 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 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-[4-(4-fluoro-1H-indol-5-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167542696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).