1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone

C28H34BrClN4O4 — CID 158127768

About 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone

1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone (PubChem CID 158127768) has the molecular formula C28H34BrClN4O4 and a molecular weight of 605.96 g/mol. Its IUPAC name is 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone
• PubChem CID: 158127768
• Molecular Formula: C28H34BrClN4O4
• Molecular Weight: 605.96 g/mol
• Exact Mass: 604.15
• IUPAC Name: 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone
• SMILES: COCCCn1nc(Br)c2c(Cl)cc(C(C)=O)cc21.COCCCn1nc(C)c2c(C)cc(C(C)=O)cc21
• InChI: InChI=1S/C15H20N2O2.C13H14BrClN2O2/c1-10-8-13(12(3)18)9-14-15(10)11(2)16-17(14)6-5-7-19-4;1-8(18)9-6-10(15)12-11(7-9)17(16-13(12)14)4-3-5-19-2/h8-9H,5-7H2,1-4H3;6-7H,3-5H2,1-2H3
• InChIKey: FSJYPPUNMYSITC-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 88.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.96
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone?

The IUPAC name of 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone (CID 158127768) is 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone.

What is the SMILES notation for 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone?

The canonical SMILES for 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone is COCCCn1nc(Br)c2c(Cl)cc(C(C)=O)cc21.COCCCn1nc(C)c2c(C)cc(C(C)=O)cc21.

What is the InChIKey of 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone?

The InChIKey is FSJYPPUNMYSITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2.C13H14BrClN2O2/c1-10-8-13(12(3)18)9-14-15(10)11(2)16-17(14)6-5-7-19-4;1-8(18)9-6-10(15)12-11(7-9)17(16-13(12)14)4-3-5-19-2/h8-9H,5-7H2,1-4H3;6-7H,3-5H2,1-2H3.

What are the key properties of 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone?

1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone has a molecular weight of 605.96 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-bromo-4-chloro-1-(3-methoxypropyl)indazol-6-yl]ethanone;1-[1-(3-methoxypropyl)-3,4-dimethylindazol-6-yl]ethanone is sourced from PubChem (CID 158127768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).