3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C72H90B3BrN4O10 — CID 161262078

About 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161262078) has the molecular formula C72H90B3BrN4O10 and a molecular weight of 1283.87 g/mol. Its IUPAC name is 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161262078
• Molecular Formula: C72H90B3BrN4O10
• Molecular Weight: 1283.87 g/mol
• Exact Mass: 1282.61
• IUPAC Name: 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3cccc(Br)c3)c3ccccc23)c(=O)[nH]1
• InChI: InChI=1S/C33H39BN2O4.C27H27BrN2O2.C12H24B2O4/c1-20-18-21(2)35-31(38)26(20)16-17-29(37)30-23(4)36(28-15-10-9-14-27(28)30)22(3)24-12-11-13-25(19-24)34-39-32(5,6)33(7,8)40-34;1-16-14-17(2)29-27(32)22(16)12-13-25(31)26-19(4)30(24-11-6-5-10-23(24)26)18(3)20-8-7-9-21(28)15-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h9-15,18-19,22H,16-17H2,1-8H3,(H,35,38);5-11,14-15,18H,12-13H2,1-4H3,(H,29,32);1-8H3
• InChIKey: VCRKWLFDBUDVMD-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 165.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.87
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161262078) is 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3cccc(Br)c3)c3ccccc23)c(=O)[nH]1.

What is the InChIKey of 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is VCRKWLFDBUDVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39BN2O4.C27H27BrN2O2.C12H24B2O4/c1-20-18-21(2)35-31(38)26(20)16-17-29(37)30-23(4)36(28-15-10-9-14-27(28)30)22(3)24-12-11-13-25(19-24)34-39-32(5,6)33(7,8)40-34;1-16-14-17(2)29-27(32)22(16)12-13-25(31)26-19(4)30(24-11-6-5-10-23(24)26)18(3)20-8-7-9-21(28)15-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h9-15,18-19,22H,16-17H2,1-8H3,(H,35,38);5-11,14-15,18H,12-13H2,1-4H3,(H,29,32);1-8H3.

What are the key properties of 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1283.87 g/mol, XLogP of 14.67, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[1-(3-bromophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[2-methyl-1-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161262078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).