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

C56H66BBrN6O6 — CID 161142489

About 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(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;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 161142489) has the molecular formula C56H66BBrN6O6 and a molecular weight of 1009.90 g/mol. Its IUPAC name is 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(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;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 161142489
• Molecular Formula: C56H66BBrN6O6
• Molecular Weight: 1009.90 g/mol
• Exact Mass: 1008.43
• IUPAC Name: 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: Cc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CCC4(CC3)OCCO4)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCC4(CC3)OCCO4)c2cc1C
• InChI: InChI=1S/C25H27N3O2.C18H19BrN2O2.C13H20BNO2/c1-16-13-24-20(14-23(16)27-3)21(19-5-4-6-22(26)17(19)2)15-28(24)18-7-9-25(10-8-18)29-11-12-30-25;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;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h4-6,13-15,18H,7-12,26H2,1-2H3;9-11,13H,3-8H2,1H3;6-8H,15H2,1-5H3
• InChIKey: UNQAKGNHJADVMY-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 126.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.90
LogP ≤ 5	12.91
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;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(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;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 161142489) is 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(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;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(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;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Cc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)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;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is UNQAKGNHJADVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2.C18H19BrN2O2.C13H20BNO2/c1-16-13-24-20(14-23(16)27-3)21(19-5-4-6-22(26)17(19)2)15-28(24)18-7-9-25(10-8-18)29-11-12-30-25;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;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h4-6,13-15,18H,7-12,26H2,1-2H3;9-11,13H,3-8H2,1H3;6-8H,15H2,1-5H3.

What are the key properties of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(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;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1009.90 g/mol, XLogP of 12.91, 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;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 161142489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).