1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol

C17H17FN2O3S — CID 59513531

IUPAC1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol
SMILESCN(C)Cc1c(O)c(F)cc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17FN2O3S/c1-19(2)11-14-13-8-9-20(16(13)10-15(18)17(14)21)24(22,23)12-6-4-3-5-7-12/h3-10,21H,11H2,1-2H3
InChIKeyWUOWTIPELQCMAT-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.78
Rot. Bonds4

About 1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol

1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol (PubChem CID 59513531) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol
PubChem CID59513531
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol
SMILESCN(C)Cc1c(O)c(F)cc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17FN2O3S/c1-19(2)11-14-13-8-9-20(16(13)10-15(18)17(14)21)24(22,23)12-6-4-3-5-7-12/h3-10,21H,11H2,1-2H3
InChIKeyWUOWTIPELQCMAT-UHFFFAOYSA-N
XLogP2.78
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol?
The IUPAC name of 1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol (CID 59513531) is 1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol is CN(C)Cc1c(O)c(F)cc2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol?
The InChIKey is WUOWTIPELQCMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-19(2)11-14-13-8-9-20(16(13)10-15(18)17(14)21)24(22,23)12-6-4-3-5-7-12/h3-10,21H,11H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol?
1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol has a molecular weight of 348.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(dimethylamino)methyl]-6-fluoroindol-5-ol is sourced from PubChem (CID 59513531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).