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

C56H58BBrN6O4 — CID 158836049

About 3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindole;3-[5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindole;3-[5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158836049) has the molecular formula C56H58BBrN6O4 and a molecular weight of 969.83 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindole;3-[5-isocyano-1-[(2-methoxyphenyl)methyl]-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-5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindole;3-[5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 158836049
• Molecular Formula: C56H58BBrN6O4
• Molecular Weight: 969.83 g/mol
• Exact Mass: 968.38
• IUPAC Name: 3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindole;3-[5-isocyano-1-[(2-methoxyphenyl)methyl]-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(Cc3ccccc3OC)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(Cc3ccccc3OC)c2cc1C
• InChI: InChI=1S/C25H23N3O.C18H15BrN2O.C13H20BNO2/c1-16-12-24-20(13-23(16)27-3)21(19-9-7-10-22(26)17(19)2)15-28(24)14-18-8-5-6-11-25(18)29-4;1-12-8-17-14(9-16(12)20-2)15(19)11-21(17)10-13-6-4-5-7-18(13)22-3;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h5-13,15H,14,26H2,1-2,4H3;4-9,11H,10H2,1,3H3;6-8H,15H2,1-5H3
• InChIKey: IXQOSCCTOCWJEP-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 107.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.83
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindole;3-[5-isocyano-1-[(2-methoxyphenyl)methyl]-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-5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindole;3-[5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158836049) is 3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindole;3-[5-isocyano-1-[(2-methoxyphenyl)methyl]-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-5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindole;3-[5-isocyano-1-[(2-methoxyphenyl)methyl]-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-5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindole;3-[5-isocyano-1-[(2-methoxyphenyl)methyl]-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(Cc3ccccc3OC)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(Cc3ccccc3OC)c2cc1C.

What is the InChIKey of 3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindole;3-[5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is IXQOSCCTOCWJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O.C18H15BrN2O.C13H20BNO2/c1-16-12-24-20(13-23(16)27-3)21(19-9-7-10-22(26)17(19)2)15-28(24)14-18-8-5-6-11-25(18)29-4;1-12-8-17-14(9-16(12)20-2)15(19)11-21(17)10-13-6-4-5-7-18(13)22-3;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h5-13,15H,14,26H2,1-2,4H3;4-9,11H,10H2,1,3H3;6-8H,15H2,1-5H3.

What are the key properties of 3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindole;3-[5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindole;3-[5-isocyano-1-[(2-methoxyphenyl)methyl]-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 969.83 g/mol, XLogP of 13.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]-6-methylindole;3-[5-isocyano-1-[(2-methoxyphenyl)methyl]-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 158836049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).