5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C26H20FIN2O4S — CID 118537427

IUPAC5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2c(F)ccc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C26H20FIN2O4S/c27-22-7-8-23-21(15-25(28)30(23)35(31,32)20-4-2-1-3-5-20)26(22)17-6-9-24(18(14-17)16-29)34-19-10-12-33-13-11-19/h1-9,14-15,19H,10-13H2
InChIKeyMUCLSYCFEHIYMV-UHFFFAOYSA-N
MW602.43 g/mol
LogP5.72
Rot. Bonds5

About 5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537427) has the molecular formula C26H20FIN2O4S and a molecular weight of 602.43 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537427
Molecular FormulaC26H20FIN2O4S
Molecular Weight602.43 g/mol
Exact Mass602.02
IUPAC Name5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2c(F)ccc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C26H20FIN2O4S/c27-22-7-8-23-21(15-25(28)30(23)35(31,32)20-4-2-1-3-5-20)26(22)17-6-9-24(18(14-17)16-29)34-19-10-12-33-13-11-19/h1-9,14-15,19H,10-13H2
InChIKeyMUCLSYCFEHIYMV-UHFFFAOYSA-N
XLogP5.72
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.43
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537427) is 5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2c(F)ccc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is MUCLSYCFEHIYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FIN2O4S/c27-22-7-8-23-21(15-25(28)30(23)35(31,32)20-4-2-1-3-5-20)26(22)17-6-9-24(18(14-17)16-29)34-19-10-12-33-13-11-19/h1-9,14-15,19H,10-13H2.
What are the key properties of 5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 602.43 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-5-fluoro-2-iodoindol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).