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

C28H20ClN7O2 — CID 167536044

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

6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167536044) has the molecular formula C28H20ClN7O2 and a molecular weight of 521.97 g/mol. Its IUPAC name is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-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-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167536044
• Molecular Formula: C28H20ClN7O2
• Molecular Weight: 521.97 g/mol
• Exact Mass: 521.14
• IUPAC Name: 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: Cc1noc2cc(C3=CN=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12
• InChI: InChI=1S/C28H20ClN7O2/c1-14-19-4-2-15(8-26(19)38-32-14)17-6-23(30-12-17)28-22-11-21(22)25-7-16(9-27(37)36(25)28)20-10-18(29)3-5-24(20)35-13-31-33-34-35/h2-5,7-10,12-13,21-22,28H,6,11H2,1H3
• InChIKey: NUQAWXJWOKIVPW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 103.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.97
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-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-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167536044) is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-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-(3-methyl-1,2-benzoxazol-6-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-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Cc1noc2cc(C3=CN=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.

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

The InChIKey is NUQAWXJWOKIVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN7O2/c1-14-19-4-2-15(8-26(19)38-32-14)17-6-23(30-12-17)28-22-11-21(22)25-7-16(9-27(37)36(25)28)20-10-18(29)3-5-24(20)35-13-31-33-34-35/h2-5,7-10,12-13,21-22,28H,6,11H2,1H3.

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

6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 521.97 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167536044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).