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

C52H52BBrN8O4 — CID 157349546

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

3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-[5-isocyano-1-(4-methoxyphenyl)-6-methylindol-3-yl]-4-methylpyridin-3-amine;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine (PubChem CID 157349546) has the molecular formula C52H52BBrN8O4 and a molecular weight of 943.76 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-[5-isocyano-1-(4-methoxyphenyl)-6-methylindol-3-yl]-4-methylpyridin-3-amine;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-[5-isocyano-1-(4-methoxyphenyl)-6-methylindol-3-yl]-4-methylpyridin-3-amine;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
• PubChem CID: 157349546
• Molecular Formula: C52H52BBrN8O4
• Molecular Weight: 943.76 g/mol
• Exact Mass: 942.34
• IUPAC Name: 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-[5-isocyano-1-(4-methoxyphenyl)-6-methylindol-3-yl]-4-methylpyridin-3-amine;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
• SMILES: Cc1c(N)cncc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1cc2c(-c3cncc(N)c3C)cn(-c3ccc(OC)cc3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(-c3ccc(OC)cc3)c2cc1C
• InChI: InChI=1S/C23H20N4O.C17H13BrN2O.C12H19BN2O2/c1-14-9-23-18(10-22(14)25-3)20(19-11-26-12-21(24)15(19)2)13-27(23)16-5-7-17(28-4)8-6-16;1-11-8-17-14(9-16(11)19-2)15(18)10-20(17)12-4-6-13(21-3)7-5-12;1-8-9(6-15-7-10(8)14)13-16-11(2,3)12(4,5)17-13/h5-13H,24H2,1-2,4H3;4-10H,1,3H3;6-7H,14H2,1-5H3
• InChIKey: BHJFDRZTWFAIDJ-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.76
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-methoxyphenyl)-6-methylindole;5-[5-isocyano-1-(4-methoxyphenyl)-6-methylindol-3-yl]-4-methylpyridin-3-amine;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine?

The IUPAC name of 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-[5-isocyano-1-(4-methoxyphenyl)-6-methylindol-3-yl]-4-methylpyridin-3-amine;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine (CID 157349546) is 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-[5-isocyano-1-(4-methoxyphenyl)-6-methylindol-3-yl]-4-methylpyridin-3-amine;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine.

What is the SMILES notation for 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-[5-isocyano-1-(4-methoxyphenyl)-6-methylindol-3-yl]-4-methylpyridin-3-amine;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine?

The canonical SMILES for 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-[5-isocyano-1-(4-methoxyphenyl)-6-methylindol-3-yl]-4-methylpyridin-3-amine;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine is Cc1c(N)cncc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1cc2c(-c3cncc(N)c3C)cn(-c3ccc(OC)cc3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(-c3ccc(OC)cc3)c2cc1C.

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

The InChIKey is BHJFDRZTWFAIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O.C17H13BrN2O.C12H19BN2O2/c1-14-9-23-18(10-22(14)25-3)20(19-11-26-12-21(24)15(19)2)13-27(23)16-5-7-17(28-4)8-6-16;1-11-8-17-14(9-16(11)19-2)15(18)10-20(17)12-4-6-13(21-3)7-5-12;1-8-9(6-15-7-10(8)14)13-16-11(2,3)12(4,5)17-13/h5-13H,24H2,1-2,4H3;4-10H,1,3H3;6-7H,14H2,1-5H3.

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

3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-[5-isocyano-1-(4-methoxyphenyl)-6-methylindol-3-yl]-4-methylpyridin-3-amine;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine has a molecular weight of 943.76 g/mol, XLogP of 11.98, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-[5-isocyano-1-(4-methoxyphenyl)-6-methylindol-3-yl]-4-methylpyridin-3-amine;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine is sourced from PubChem (CID 157349546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).