3-(3-bromo-5-isocyano-6-methylindol-1-yl)propan-1-ol;3-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]propan-1-ol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C56H68BBrN4O4 — CID 159844244

About 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propan-1-ol;3-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]propan-1-ol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

3-(3-bromo-5-isocyano-6-methylindol-1-yl)propan-1-ol;3-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]propan-1-ol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159844244) has the molecular formula C56H68BBrN4O4 and a molecular weight of 951.90 g/mol. Its IUPAC name is 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propan-1-ol;3-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]propan-1-ol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propan-1-ol;3-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]propan-1-ol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 159844244
• Molecular Formula: C56H68BBrN4O4
• Molecular Weight: 951.90 g/mol
• Exact Mass: 950.45
• IUPAC Name: 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propan-1-ol;3-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]propan-1-ol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)CCc2c(cccc2B2OC(C)(C)C(C)(C)O2)C1.[C-]#[N+]c1cc2c(-c3cccc4c3CCC(C)(C)C4)cn(CCCO)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(CCCO)c2cc1C
• InChI: InChI=1S/C25H28N2O.C18H27BO2.C13H13BrN2O/c1-17-13-24-21(14-23(17)26-4)22(16-27(24)11-6-12-28)20-8-5-7-18-15-25(2,3)10-9-19(18)20;1-16(2)11-10-14-13(12-16)8-7-9-15(14)19-20-17(3,4)18(5,6)21-19;1-9-6-13-10(7-12(9)15-2)11(14)8-16(13)4-3-5-17/h5,7-8,13-14,16,28H,6,9-12,15H2,1-3H3;7-9H,10-12H2,1-6H3;6-8,17H,3-5H2,1H3
• InChIKey: NPBYEAMKTXAUBO-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 77.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.90
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3-bromo-5-isocyano-6-methylindol-1-yl)propan-1-ol;3-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]propan-1-ol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propan-1-ol;3-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]propan-1-ol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159844244) is 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propan-1-ol;3-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]propan-1-ol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propan-1-ol;3-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]propan-1-ol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propan-1-ol;3-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]propan-1-ol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)CCc2c(cccc2B2OC(C)(C)C(C)(C)O2)C1.[C-]#[N+]c1cc2c(-c3cccc4c3CCC(C)(C)C4)cn(CCCO)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(CCCO)c2cc1C.

What is the InChIKey of 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propan-1-ol;3-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]propan-1-ol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is NPBYEAMKTXAUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O.C18H27BO2.C13H13BrN2O/c1-17-13-24-21(14-23(17)26-4)22(16-27(24)11-6-12-28)20-8-5-7-18-15-25(2,3)10-9-19(18)20;1-16(2)11-10-14-13(12-16)8-7-9-15(14)19-20-17(3,4)18(5,6)21-19;1-9-6-13-10(7-12(9)15-2)11(14)8-16(13)4-3-5-17/h5,7-8,13-14,16,28H,6,9-12,15H2,1-3H3;7-9H,10-12H2,1-6H3;6-8,17H,3-5H2,1H3.

What are the key properties of 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propan-1-ol;3-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]propan-1-ol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

3-(3-bromo-5-isocyano-6-methylindol-1-yl)propan-1-ol;3-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]propan-1-ol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 951.90 g/mol, XLogP of 13.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-5-isocyano-6-methylindol-1-yl)propan-1-ol;3-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]propan-1-ol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159844244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).