1-(cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C35H49B2FN2O8S2 — CID 153394750

About 1-(cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

1-(cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 153394750) has the molecular formula C35H49B2FN2O8S2 and a molecular weight of 730.54 g/mol. Its IUPAC name is 1-(cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

• Compound Name: 1-(cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• PubChem CID: 153394750
• Molecular Formula: C35H49B2FN2O8S2
• Molecular Weight: 730.54 g/mol
• Exact Mass: 730.31
• IUPAC Name: 1-(cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• SMILES: CC.CC1(C)OB(c2ccc(F)c3c2ccn3S(C)(=O)=O)OC1(C)C.CC1(C)OB(c2cccc3c2ccn3S(=O)(=O)CC2CC2)OC1(C)C
• InChI: InChI=1S/C18H24BNO4S.C15H19BFNO4S.C2H6/c1-17(2)18(3,4)24-19(23-17)15-6-5-7-16-14(15)10-11-20(16)25(21,22)12-13-8-9-13;1-14(2)15(3,4)22-16(21-14)11-6-7-12(17)13-10(11)8-9-18(13)23(5,19)20;1-2/h5-7,10-11,13H,8-9,12H2,1-4H3;6-9H,1-5H3;1-2H3
• InChIKey: DRIJARLWDGOFKM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 115.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.54
LogP ≤ 5	5.44
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 1-(cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The IUPAC name of 1-(cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 153394750) is 1-(cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

What is the SMILES notation for 1-(cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The canonical SMILES for 1-(cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC.CC1(C)OB(c2ccc(F)c3c2ccn3S(C)(=O)=O)OC1(C)C.CC1(C)OB(c2cccc3c2ccn3S(=O)(=O)CC2CC2)OC1(C)C.

What is the InChIKey of 1-(cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The InChIKey is DRIJARLWDGOFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO4S.C15H19BFNO4S.C2H6/c1-17(2)18(3,4)24-19(23-17)15-6-5-7-16-14(15)10-11-20(16)25(21,22)12-13-8-9-13;1-14(2)15(3,4)22-16(21-14)11-6-7-12(17)13-10(11)8-9-18(13)23(5,19)20;1-2/h5-7,10-11,13H,8-9,12H2,1-4H3;6-9H,1-5H3;1-2H3.

What are the key properties of 1-(cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

1-(cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 730.54 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;ethane;7-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 153394750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).