N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfinylacetamide

C27H23F3N2O4S — CID 156879452

About N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfinylacetamide

N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfinylacetamide (PubChem CID 156879452) has the molecular formula C27H23F3N2O4S and a molecular weight of 528.55 g/mol. Its IUPAC name is N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfinylacetamide.

Molecular Properties

• Compound Name: N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfinylacetamide
• PubChem CID: 156879452
• Molecular Formula: C27H23F3N2O4S
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.13
• IUPAC Name: N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfinylacetamide
• SMILES: CC(=O)NS(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cc1
• InChI: InChI=1S/C27H23F3N2O4S/c1-15(33)31-37(35)20-5-2-16(3-6-20)25-26-23(12-18(28)13-24(26)34)32(19-4-7-21(29)22(30)14-19)27(25)17-8-10-36-11-9-17/h2-7,12-14,17,34H,8-11H2,1H3,(H,31,33)
• InChIKey: GRASCWOCOOLCRH-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfinylacetamide?

The IUPAC name of N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfinylacetamide (CID 156879452) is N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfinylacetamide.

What is the SMILES notation for N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfinylacetamide?

The canonical SMILES for N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfinylacetamide is CC(=O)NS(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cc1.

What is the InChIKey of N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfinylacetamide?

The InChIKey is GRASCWOCOOLCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4S/c1-15(33)31-37(35)20-5-2-16(3-6-20)25-26-23(12-18(28)13-24(26)34)32(19-4-7-21(29)22(30)14-19)27(25)17-8-10-36-11-9-17/h2-7,12-14,17,34H,8-11H2,1H3,(H,31,33).

What are the key properties of N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfinylacetamide?

N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfinylacetamide has a molecular weight of 528.55 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfinylacetamide is sourced from PubChem (CID 156879452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).