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

C20H21BFNO4S — CID 72708411

IUPAC1-(benzenesulfonyl)-6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)OC1(C)C
InChIInChI=1S/C20H21BFNO4S/c1-19(2)20(3,4)27-21(26-19)17-13-23(18-12-14(22)10-11-16(17)18)28(24,25)15-8-6-5-7-9-15/h5-13H,1-4H3
InChIKeyTVUAMWPWYLTSBN-UHFFFAOYSA-N
MW401.27 g/mol
LogP3.32
Rot. Bonds3

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

1-(benzenesulfonyl)-6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 72708411) has the molecular formula C20H21BFNO4S and a molecular weight of 401.27 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID72708411
Molecular FormulaC20H21BFNO4S
Molecular Weight401.27 g/mol
Exact Mass401.13
IUPAC Name1-(benzenesulfonyl)-6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)OC1(C)C
InChIInChI=1S/C20H21BFNO4S/c1-19(2)20(3,4)27-21(26-19)17-13-23(18-12-14(22)10-11-16(17)18)28(24,25)15-8-6-5-7-9-15/h5-13H,1-4H3
InChIKeyTVUAMWPWYLTSBN-UHFFFAOYSA-N
XLogP3.32
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(Phenylsulfonyl)-1H-indole
CID 315017
N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2475352
Substituted phenylsulfonyltryptamine, 11j
CID 23655465
4-[3-(2-Dimethylamino-ethyl)-indole-1-sulfonyl]-phenylamine
CID 23757270
n1-(4-Aminobenzenesulfonyl)skatole
CID 10356663
N-benzenesulfonylgramine antagonist, 8
CID 11723168
1-(p-Toluenesulfonyl)tryptamine
CID 14571158
2-[1-(benzenesulfonyl)-1H-indol-3-yl]ethan-1-amine
CID 21071574
N-arenesulfonylindole antagonist, 10
CID 44263491
1-(4-Fluoro-benzenesulfonyl)-3-(1-methyl-pyrrolidin-3-yl)-1H-indole
CID 9924959
5-Fluoro-3-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1-(1-naphthylsulfonyl)indole
CID 9931929
1-(4-Iodo-benzenesulfonyl)-3-(1-methyl-pyrrolidin-3-yl)-1H-indole
CID 10115854

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-(benzenesulfonyl)-6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 72708411) is 1-(benzenesulfonyl)-6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)OC1(C)C.
What is the InChIKey of 1-(benzenesulfonyl)-6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is TVUAMWPWYLTSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BFNO4S/c1-19(2)20(3,4)27-21(26-19)17-13-23(18-12-14(22)10-11-16(17)18)28(24,25)15-8-6-5-7-9-15/h5-13H,1-4H3.
What are the key properties of 1-(benzenesulfonyl)-6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-(benzenesulfonyl)-6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 401.27 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 72708411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).