1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone

C₁₇H₂₂BrNOS — CID 169304742

About 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone

1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone (PubChem CID 169304742) has the molecular formula C₁₇H₂₂BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone.

Molecular Properties

• Compound Name: 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone
• PubChem CID: 169304742
• Molecular Formula: C₁₇H₂₂BrNOS
• Molecular Weight: 368.34 g/mol
• Exact Mass: 367.06
• IUPAC Name: 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone
• SMILES: CC(C)Cn1cc(C(=O)CSC(C)C)c2ccc(Br)cc21
• InChI: InChI=1S/C17H22BrNOS/c1-11(2)8-19-9-15(17(20)10-21-12(3)4)14-6-5-13(18)7-16(14)19/h5-7,9,11-12H,8,10H2,1-4H3
• InChIKey: CVTLJIJUEGEKCU-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 22.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.34
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone?

The IUPAC name of 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone (CID 169304742) is 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone.

What is the SMILES notation for 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone?

The canonical SMILES for 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone is CC(C)Cn1cc(C(=O)CSC(C)C)c2ccc(Br)cc21.

What is the InChIKey of 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone?

The InChIKey is CVTLJIJUEGEKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c1-11(2)8-19-9-15(17(20)10-21-12(3)4)14-6-5-13(18)7-16(14)19/h5-7,9,11-12H,8,10H2,1-4H3.

What are the key properties of 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone?

1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone has a molecular weight of 368.34 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone is sourced from PubChem (CID 169304742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169304742 — identifiers, structure, computed properties (public domain)

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