4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol

C18H17FN2O3S — CID 59513550

IUPAC4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol
SMILESO=S(=O)(c1ccccc1)n1ccc2c(CN3CCC3)c(O)c(F)cc21
InChIInChI=1S/C18H17FN2O3S/c19-16-11-17-14(15(18(16)22)12-20-8-4-9-20)7-10-21(17)25(23,24)13-5-2-1-3-6-13/h1-3,5-7,10-11,22H,4,8-9,12H2
InChIKeyHMUYFEDCKMUECZ-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.93
Rot. Bonds4

About 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol

4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol (PubChem CID 59513550) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol.

Molecular Properties

Compound Name4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol
PubChem CID59513550
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol
SMILESO=S(=O)(c1ccccc1)n1ccc2c(CN3CCC3)c(O)c(F)cc21
InChIInChI=1S/C18H17FN2O3S/c19-16-11-17-14(15(18(16)22)12-20-8-4-9-20)7-10-21(17)25(23,24)13-5-2-1-3-6-13/h1-3,5-7,10-11,22H,4,8-9,12H2
InChIKeyHMUYFEDCKMUECZ-UHFFFAOYSA-N
XLogP2.93
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.93
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 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol?
The IUPAC name of 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol (CID 59513550) is 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol.
What is the SMILES notation for 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol?
The canonical SMILES for 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol is O=S(=O)(c1ccccc1)n1ccc2c(CN3CCC3)c(O)c(F)cc21.
What is the InChIKey of 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol?
The InChIKey is HMUYFEDCKMUECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c19-16-11-17-14(15(18(16)22)12-20-8-4-9-20)7-10-21(17)25(23,24)13-5-2-1-3-6-13/h1-3,5-7,10-11,22H,4,8-9,12H2.
What are the key properties of 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol?
4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol has a molecular weight of 360.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-ol is sourced from PubChem (CID 59513550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).