4-[3-(3-amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C50H56BBrF2N6O4 — CID 161155356

About 4-[3-(3-amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-[3-(3-amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 161155356) has the molecular formula C50H56BBrF2N6O4 and a molecular weight of 933.75 g/mol. Its IUPAC name is 4-[3-(3-amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 4-[3-(3-amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 161155356
• Molecular Formula: C50H56BBrF2N6O4
• Molecular Weight: 933.75 g/mol
• Exact Mass: 932.36
• IUPAC Name: 4-[3-(3-amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;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(C3CCC(O)CC3)c2cc1F.[C-]#[N+]c1cc2c(Br)cn(C3CCC(O)CC3)c2cc1F
• InChI: InChI=1S/C22H22FN3O.C15H14BrFN2O.C13H20BNO2/c1-13-16(4-3-5-20(13)24)18-12-26(14-6-8-15(27)9-7-14)22-11-19(23)21(25-2)10-17(18)22;1-18-14-6-11-12(16)8-19(15(11)7-13(14)17)9-2-4-10(20)5-3-9;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h3-5,10-12,14-15,27H,6-9,24H2,1H3;6-10,20H,2-5H2;6-8H,15H2,1-5H3
• InChIKey: UPFLSFSLJIIBJI-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 129.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.75
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	4
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 4-[3-(3-amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 4-[3-(3-amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 161155356) is 4-[3-(3-amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 4-[3-(3-amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 4-[3-(3-amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;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(C3CCC(O)CC3)c2cc1F.[C-]#[N+]c1cc2c(Br)cn(C3CCC(O)CC3)c2cc1F.

What is the InChIKey of 4-[3-(3-amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is UPFLSFSLJIIBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O.C15H14BrFN2O.C13H20BNO2/c1-13-16(4-3-5-20(13)24)18-12-26(14-6-8-15(27)9-7-14)22-11-19(23)21(25-2)10-17(18)22;1-18-14-6-11-12(16)8-19(15(11)7-13(14)17)9-2-4-10(20)5-3-9;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h3-5,10-12,14-15,27H,6-9,24H2,1H3;6-10,20H,2-5H2;6-8H,15H2,1-5H3.

What are the key properties of 4-[3-(3-amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

4-[3-(3-amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 933.75 g/mol, XLogP of 11.81, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 161155356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).