3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile;1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;4,4,5,5-tetramethyl-2-[2-methyl-3-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane

C64H80BBrN4O6 — CID 158628415

About 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile;1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;4,4,5,5-tetramethyl-2-[2-methyl-3-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane

3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile;1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;4,4,5,5-tetramethyl-2-[2-methyl-3-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 158628415) has the molecular formula C64H80BBrN4O6 and a molecular weight of 1092.08 g/mol. Its IUPAC name is 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile;1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;4,4,5,5-tetramethyl-2-[2-methyl-3-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile;1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;4,4,5,5-tetramethyl-2-[2-methyl-3-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane
• PubChem CID: 158628415
• Molecular Formula: C64H80BBrN4O6
• Molecular Weight: 1092.08 g/mol
• Exact Mass: 1090.54
• IUPAC Name: 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile;1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;4,4,5,5-tetramethyl-2-[2-methyl-3-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane
• SMILES: Cc1c(CC(C)C)cccc1B1OC(C)(C)C(C)(C)O1.Cc1cc2c(cc1C#N)c(-c1cccc(CC(C)C)c1C)cn2C1CCC2(CC1)OCCO2.Cc1cc2c(cc1C#N)c(Br)cn2C1CCC2(CC1)OCCO2
• InChI: InChI=1S/C29H34N2O2.C18H19BrN2O2.C17H27BO2/c1-19(2)14-22-6-5-7-25(21(22)4)27-18-31(28-15-20(3)23(17-30)16-26(27)28)24-8-10-29(11-9-24)32-12-13-33-29;1-12-8-17-15(9-13(12)10-20)16(19)11-21(17)14-2-4-18(5-3-14)22-6-7-23-18;1-12(2)11-14-9-8-10-15(13(14)3)18-19-16(4,5)17(6,7)20-18/h5-7,15-16,18-19,24H,8-14H2,1-4H3;8-9,11,14H,2-7H2,1H3;8-10,12H,11H2,1-7H3
• InChIKey: HYWQOZJMWMVZSG-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 112.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.08
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile;1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;4,4,5,5-tetramethyl-2-[2-methyl-3-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile;1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;4,4,5,5-tetramethyl-2-[2-methyl-3-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane (CID 158628415) is 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile;1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;4,4,5,5-tetramethyl-2-[2-methyl-3-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile;1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;4,4,5,5-tetramethyl-2-[2-methyl-3-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile;1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;4,4,5,5-tetramethyl-2-[2-methyl-3-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane is Cc1c(CC(C)C)cccc1B1OC(C)(C)C(C)(C)O1.Cc1cc2c(cc1C#N)c(-c1cccc(CC(C)C)c1C)cn2C1CCC2(CC1)OCCO2.Cc1cc2c(cc1C#N)c(Br)cn2C1CCC2(CC1)OCCO2.

What is the InChIKey of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile;1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;4,4,5,5-tetramethyl-2-[2-methyl-3-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane?

The InChIKey is HYWQOZJMWMVZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2.C18H19BrN2O2.C17H27BO2/c1-19(2)14-22-6-5-7-25(21(22)4)27-18-31(28-15-20(3)23(17-30)16-26(27)28)24-8-10-29(11-9-24)32-12-13-33-29;1-12-8-17-15(9-13(12)10-20)16(19)11-21(17)14-2-4-18(5-3-14)22-6-7-23-18;1-12(2)11-14-9-8-10-15(13(14)3)18-19-16(4,5)17(6,7)20-18/h5-7,15-16,18-19,24H,8-14H2,1-4H3;8-9,11,14H,2-7H2,1H3;8-10,12H,11H2,1-7H3.

What are the key properties of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile;1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;4,4,5,5-tetramethyl-2-[2-methyl-3-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane?

3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile;1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;4,4,5,5-tetramethyl-2-[2-methyl-3-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 1092.08 g/mol, XLogP of 14.79, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methylindole-5-carbonitrile;1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;4,4,5,5-tetramethyl-2-[2-methyl-3-(2-methylpropyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 158628415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).