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

C17H21BFNO4S — CID 149306570

IUPAC1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cc(F)cc3c2ccn3S(=O)(=O)C2CC2)OC1(C)C
InChIInChI=1S/C17H21BFNO4S/c1-16(2)17(3,4)24-18(23-16)14-9-11(19)10-15-13(14)7-8-20(15)25(21,22)12-5-6-12/h7-10,12H,5-6H2,1-4H3
InChIKeyXXUBVKVWLBBLPC-UHFFFAOYSA-N
MW365.24 g/mol
LogP2.42
Rot. Bonds3

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

1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 149306570) has the molecular formula C17H21BFNO4S and a molecular weight of 365.24 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID149306570
Molecular FormulaC17H21BFNO4S
Molecular Weight365.24 g/mol
Exact Mass365.13
IUPAC Name1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cc(F)cc3c2ccn3S(=O)(=O)C2CC2)OC1(C)C
InChIInChI=1S/C17H21BFNO4S/c1-16(2)17(3,4)24-18(23-16)14-9-11(19)10-15-13(14)7-8-20(15)25(21,22)12-5-6-12/h7-10,12H,5-6H2,1-4H3
InChIKeyXXUBVKVWLBBLPC-UHFFFAOYSA-N
XLogP2.42
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 52.42
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 1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 149306570) is 1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC1(C)OB(c2cc(F)cc3c2ccn3S(=O)(=O)C2CC2)OC1(C)C.
What is the InChIKey of 1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is XXUBVKVWLBBLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BFNO4S/c1-16(2)17(3,4)24-18(23-16)14-9-11(19)10-15-13(14)7-8-20(15)25(21,22)12-5-6-12/h7-10,12H,5-6H2,1-4H3.
What are the key properties of 1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 365.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 149306570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).