6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C15H19BFNO4S — CID 151803032

IUPAC6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cc(F)cc3c2ccn3S(C)(=O)=O)OC1(C)C
InChIInChI=1S/C15H19BFNO4S/c1-14(2)15(3,4)22-16(21-14)12-8-10(17)9-13-11(12)6-7-18(13)23(5,19)20/h6-9H,1-5H3
InChIKeyRZADCELTGJDOTF-UHFFFAOYSA-N
MW339.20 g/mol
LogP1.89
Rot. Bonds2

About 6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 151803032) has the molecular formula C15H19BFNO4S and a molecular weight of 339.20 g/mol. Its IUPAC name is 6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID151803032
Molecular FormulaC15H19BFNO4S
Molecular Weight339.20 g/mol
Exact Mass339.11
IUPAC Name6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cc(F)cc3c2ccn3S(C)(=O)=O)OC1(C)C
InChIInChI=1S/C15H19BFNO4S/c1-14(2)15(3,4)22-16(21-14)12-8-10(17)9-13-11(12)6-7-18(13)23(5,19)20/h6-9H,1-5H3
InChIKeyRZADCELTGJDOTF-UHFFFAOYSA-N
XLogP1.89
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 151803032) is 6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC1(C)OB(c2cc(F)cc3c2ccn3S(C)(=O)=O)OC1(C)C.
What is the InChIKey of 6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is RZADCELTGJDOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BFNO4S/c1-14(2)15(3,4)22-16(21-14)12-8-10(17)9-13-11(12)6-7-18(13)23(5,19)20/h6-9H,1-5H3.
What are the key properties of 6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 339.20 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 151803032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).