3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one

C32H28Br2F2N4O3 — CID 158819804

About 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one

3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one (PubChem CID 158819804) has the molecular formula C32H28Br2F2N4O3 and a molecular weight of 714.40 g/mol. Its IUPAC name is 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one.

Molecular Properties

• Compound Name: 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one
• PubChem CID: 158819804
• Molecular Formula: C32H28Br2F2N4O3
• Molecular Weight: 714.40 g/mol
• Exact Mass: 712.05
• IUPAC Name: 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one
• SMILES: [C-]#[N+]c1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1F.[C-]#[N+]c1cc2c(Br)cn(C3CCC4(CC3)OCCO4)c2cc1F
• InChI: InChI=1S/C17H16BrFN2O2.C15H12BrFN2O/c1-20-15-8-12-13(18)10-21(16(12)9-14(15)19)11-2-4-17(5-3-11)22-6-7-23-17;1-18-14-6-11-12(16)8-19(15(11)7-13(14)17)9-2-4-10(20)5-3-9/h8-11H,2-7H2;6-9H,2-5H2
• InChIKey: IVSKXQZZWFMCOR-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 54.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.40
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one?

The IUPAC name of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one (CID 158819804) is 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one.

What is the SMILES notation for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one?

The canonical SMILES for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one is [C-]#[N+]c1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1F.[C-]#[N+]c1cc2c(Br)cn(C3CCC4(CC3)OCCO4)c2cc1F.

What is the InChIKey of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one?

The InChIKey is IVSKXQZZWFMCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O2.C15H12BrFN2O/c1-20-15-8-12-13(18)10-21(16(12)9-14(15)19)11-2-4-17(5-3-11)22-6-7-23-17;1-18-14-6-11-12(16)8-19(15(11)7-13(14)17)9-2-4-10(20)5-3-9/h8-11H,2-7H2;6-9H,2-5H2.

What are the key properties of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one?

3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one has a molecular weight of 714.40 g/mol, XLogP of 9.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one is sourced from PubChem (CID 158819804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).