3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;5-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-fluoroaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C55H60BBrFN7O6 — CID 158763691

About 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;5-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-fluoroaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;5-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-fluoroaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158763691) has the molecular formula C55H60BBrFN7O6 and a molecular weight of 1024.84 g/mol. Its IUPAC name is 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;5-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-fluoroaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;5-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-fluoroaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 158763691
• Molecular Formula: C55H60BBrFN7O6
• Molecular Weight: 1024.84 g/mol
• Exact Mass: 1023.39
• IUPAC Name: 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;5-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-fluoroaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: [C-]#[N+]c1cc(N)cc(B2OC(C)(C)C(C)(C)O2)c1.[C-]#[N+]c1cc2c(-c3ccc(F)c(N)c3)cn(C3CCC4(CC3)OCCO4)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCC4(CC3)OCCO4)c2cc1C
• InChI: InChI=1S/C24H24FN3O2.C18H19BrN2O2.C13H17BN2O2/c1-15-11-23-18(13-22(15)27-2)19(16-3-4-20(25)21(26)12-16)14-28(23)17-5-7-24(8-6-17)29-9-10-30-24;1-12-9-17-14(10-16(12)20-2)15(19)11-21(17)13-3-5-18(6-4-13)22-7-8-23-18;1-12(2)13(3,4)18-14(17-12)9-6-10(15)8-11(7-9)16-5/h3-4,11-14,17H,5-10,26H2,1H3;9-11,13H,3-8H2,1H3;6-8H,15H2,1-4H3
• InChIKey: IOZLIBQANCVKLH-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 130.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.84
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;5-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-fluoroaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;5-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-fluoroaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158763691) is 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;5-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-fluoroaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;5-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-fluoroaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;5-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-fluoroaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is [C-]#[N+]c1cc(N)cc(B2OC(C)(C)C(C)(C)O2)c1.[C-]#[N+]c1cc2c(-c3ccc(F)c(N)c3)cn(C3CCC4(CC3)OCCO4)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCC4(CC3)OCCO4)c2cc1C.

What is the InChIKey of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;5-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-fluoroaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is IOZLIBQANCVKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2.C18H19BrN2O2.C13H17BN2O2/c1-15-11-23-18(13-22(15)27-2)19(16-3-4-20(25)21(26)12-16)14-28(23)17-5-7-24(8-6-17)29-9-10-30-24;1-12-9-17-14(10-16(12)20-2)15(19)11-21(17)13-3-5-18(6-4-13)22-7-8-23-18;1-12(2)13(3,4)18-14(17-12)9-6-10(15)8-11(7-9)16-5/h3-4,11-14,17H,5-10,26H2,1H3;9-11,13H,3-8H2,1H3;6-8H,15H2,1-4H3.

What are the key properties of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;5-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-fluoroaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;5-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-fluoroaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1024.84 g/mol, XLogP of 12.99, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;5-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-fluoroaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 158763691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).