2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone

C26H21BrCl2N6O2 — CID 167992803

About 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone

2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone (PubChem CID 167992803) has the molecular formula C26H21BrCl2N6O2 and a molecular weight of 600.30 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone
• PubChem CID: 167992803
• Molecular Formula: C26H21BrCl2N6O2
• Molecular Weight: 600.30 g/mol
• Exact Mass: 598.03
• IUPAC Name: 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone
• SMILES: Cc1[nH]c2ccc(Br)cc2c1CC(=O)N1CC(c2ocnc2Cn2cc(-c3cc(Cl)cc(Cl)c3)nn2)C1
• InChI: InChI=1S/C26H21BrCl2N6O2/c1-14-20(21-6-17(27)2-3-22(21)31-14)8-25(36)34-9-16(10-34)26-24(30-13-37-26)12-35-11-23(32-33-35)15-4-18(28)7-19(29)5-15/h2-7,11,13,16,31H,8-10,12H2,1H3
• InChIKey: KVMWMNKZPQRFHM-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.30
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone?

The IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone (CID 167992803) is 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone.

What is the SMILES notation for 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone?

The canonical SMILES for 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone is Cc1[nH]c2ccc(Br)cc2c1CC(=O)N1CC(c2ocnc2Cn2cc(-c3cc(Cl)cc(Cl)c3)nn2)C1.

What is the InChIKey of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone?

The InChIKey is KVMWMNKZPQRFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrCl2N6O2/c1-14-20(21-6-17(27)2-3-22(21)31-14)8-25(36)34-9-16(10-34)26-24(30-13-37-26)12-35-11-23(32-33-35)15-4-18(28)7-19(29)5-15/h2-7,11,13,16,31H,8-10,12H2,1H3.

What are the key properties of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone?

2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone has a molecular weight of 600.30 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 167992803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).