3-bromo-5-isocyano-1-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C48H54BBrN6O4 — CID 158450271

About 3-bromo-5-isocyano-1-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-bromo-5-isocyano-1-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158450271) has the molecular formula C48H54BBrN6O4 and a molecular weight of 869.71 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-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-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 158450271
• Molecular Formula: C48H54BBrN6O4
• Molecular Weight: 869.71 g/mol
• Exact Mass: 868.35
• IUPAC Name: 3-bromo-5-isocyano-1-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-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+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2C1CCOCC1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCOCC1
• InChI: InChI=1S/C21H21N3O.C14H13BrN2O.C13H20BNO2/c1-14-17(4-3-5-20(14)22)19-13-24(16-8-10-25-11-9-16)21-7-6-15(23-2)12-18(19)21;1-16-10-2-3-14-12(8-10)13(15)9-17(14)11-4-6-18-7-5-11;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h3-7,12-13,16H,8-11,22H2,1H3;2-3,8-9,11H,4-7H2;6-8H,15H2,1-5H3
• InChIKey: HDWWIICSLXCHEL-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 107.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.71
LogP ≤ 5	11.28
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-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-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-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158450271) is 3-bromo-5-isocyano-1-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-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-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-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-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-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+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2C1CCOCC1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCOCC1.

What is the InChIKey of 3-bromo-5-isocyano-1-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is HDWWIICSLXCHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O.C14H13BrN2O.C13H20BNO2/c1-14-17(4-3-5-20(14)22)19-13-24(16-8-10-25-11-9-16)21-7-6-15(23-2)12-18(19)21;1-16-10-2-3-14-12(8-10)13(15)9-17(14)11-4-6-18-7-5-11;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h3-7,12-13,16H,8-11,22H2,1H3;2-3,8-9,11H,4-7H2;6-8H,15H2,1-5H3.

What are the key properties of 3-bromo-5-isocyano-1-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

3-bromo-5-isocyano-1-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 869.71 g/mol, XLogP of 11.28, 4 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-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 158450271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).