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

C33H39BN2O4 — CID 157175826

About 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

4,6-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 (PubChem CID 157175826) has the molecular formula C33H39BN2O4 and a molecular weight of 538.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157175826
• Molecular Formula: C33H39BN2O4
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.30
• IUPAC Name: 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
• SMILES: Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c3ccccc23)c(=O)[nH]1
• InChI: InChI=1S/C33H39BN2O4/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/h9-15,18-19,22H,16-17H2,1-8H3,(H,35,38)
• InChIKey: XFMXXAFEKUJAJA-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 157175826) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c3ccccc23)c(=O)[nH]1.

What is the InChIKey of 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?

The InChIKey is XFMXXAFEKUJAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39BN2O4/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/h9-15,18-19,22H,16-17H2,1-8H3,(H,35,38).

What are the key properties of 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?

4,6-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 has a molecular weight of 538.50 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157175826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).