4,6-dimethyl-3-[3-[3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-4-yl]-3-oxopropyl]-1H-pyridin-2-one

C31H39BN2O6S — CID 159103654

About 4,6-dimethyl-3-[3-[3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-4-yl]-3-oxopropyl]-1H-pyridin-2-one

4,6-dimethyl-3-[3-[3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-4-yl]-3-oxopropyl]-1H-pyridin-2-one (PubChem CID 159103654) has the molecular formula C31H39BN2O6S and a molecular weight of 578.54 g/mol. Its IUPAC name is 4,6-dimethyl-3-[3-[3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-4-yl]-3-oxopropyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4,6-dimethyl-3-[3-[3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-4-yl]-3-oxopropyl]-1H-pyridin-2-one
• PubChem CID: 159103654
• Molecular Formula: C31H39BN2O6S
• Molecular Weight: 578.54 g/mol
• Exact Mass: 578.26
• IUPAC Name: 4,6-dimethyl-3-[3-[3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-4-yl]-3-oxopropyl]-1H-pyridin-2-one
• SMILES: C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)CCc4c(C)cc(C)[nH]c4=O)cc(B4OC(C)(C)C(C)(C)O4)cc32)CC1
• InChI: InChI=1S/C31H39BN2O6S/c1-9-12-31(13-14-31)41(37,38)34-18-20(3)27-24(26(35)11-10-23-19(2)15-21(4)33-28(23)36)16-22(17-25(27)34)32-39-29(5,6)30(7,8)40-32/h9,15-18H,1,10-14H2,2-8H3,(H,33,36)
• InChIKey: NZFWZGSCZBOCMW-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[3-[3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-4-yl]-3-oxopropyl]-1H-pyridin-2-one?

The IUPAC name of 4,6-dimethyl-3-[3-[3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-4-yl]-3-oxopropyl]-1H-pyridin-2-one (CID 159103654) is 4,6-dimethyl-3-[3-[3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-4-yl]-3-oxopropyl]-1H-pyridin-2-one.

What is the SMILES notation for 4,6-dimethyl-3-[3-[3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-4-yl]-3-oxopropyl]-1H-pyridin-2-one?

The canonical SMILES for 4,6-dimethyl-3-[3-[3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-4-yl]-3-oxopropyl]-1H-pyridin-2-one is C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)CCc4c(C)cc(C)[nH]c4=O)cc(B4OC(C)(C)C(C)(C)O4)cc32)CC1.

What is the InChIKey of 4,6-dimethyl-3-[3-[3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-4-yl]-3-oxopropyl]-1H-pyridin-2-one?

The InChIKey is NZFWZGSCZBOCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BN2O6S/c1-9-12-31(13-14-31)41(37,38)34-18-20(3)27-24(26(35)11-10-23-19(2)15-21(4)33-28(23)36)16-22(17-25(27)34)32-39-29(5,6)30(7,8)40-32/h9,15-18H,1,10-14H2,2-8H3,(H,33,36).

What are the key properties of 4,6-dimethyl-3-[3-[3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-4-yl]-3-oxopropyl]-1H-pyridin-2-one?

4,6-dimethyl-3-[3-[3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-4-yl]-3-oxopropyl]-1H-pyridin-2-one has a molecular weight of 578.54 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dimethyl-3-[3-[3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-4-yl]-3-oxopropyl]-1H-pyridin-2-one is sourced from PubChem (CID 159103654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).