[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]-2-[(1R,3R)-3-methyl-2-methylsulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] hypofluorite

C25H29F3N4O2S — CID 154987736

About [3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]-2-[(1R,3R)-3-methyl-2-methylsulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] hypofluorite

[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]-2-[(1R,3R)-3-methyl-2-methylsulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] hypofluorite (PubChem CID 154987736) has the molecular formula C25H29F3N4O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is [3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]-2-[(1R,3R)-3-methyl-2-methylsulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] hypofluorite.

Molecular Properties

• Compound Name: [3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]-2-[(1R,3R)-3-methyl-2-methylsulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] hypofluorite
• PubChem CID: 154987736
• Molecular Formula: C25H29F3N4O2S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.20
• IUPAC Name: [3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]-2-[(1R,3R)-3-methyl-2-methylsulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] hypofluorite
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCN3CC(CF)C3)cc2OF)N1S(C)=O
• InChI: InChI=1S/C25H29F3N4O2S/c1-15-9-19-18-5-3-4-6-21(18)30-24(19)25(32(15)35(2)33)23-20(27)10-17(11-22(23)34-28)29-7-8-31-13-16(12-26)14-31/h3-6,10-11,15-16,25,29-30H,7-9,12-14H2,1-2H3/t15-,25-,35?/m1/s1
• InChIKey: QVXBWOWNXROFNN-NIOMTKKKSA-N
• XLogP: 4.51
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]-2-[(1R,3R)-3-methyl-2-methylsulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] hypofluorite?

The IUPAC name of [3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]-2-[(1R,3R)-3-methyl-2-methylsulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] hypofluorite (CID 154987736) is [3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]-2-[(1R,3R)-3-methyl-2-methylsulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] hypofluorite.

What is the SMILES notation for [3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]-2-[(1R,3R)-3-methyl-2-methylsulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] hypofluorite?

The canonical SMILES for [3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]-2-[(1R,3R)-3-methyl-2-methylsulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] hypofluorite is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCN3CC(CF)C3)cc2OF)N1S(C)=O.

What is the InChIKey of [3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]-2-[(1R,3R)-3-methyl-2-methylsulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] hypofluorite?

The InChIKey is QVXBWOWNXROFNN-NIOMTKKKSA-N. The full InChI is InChI=1S/C25H29F3N4O2S/c1-15-9-19-18-5-3-4-6-21(18)30-24(19)25(32(15)35(2)33)23-20(27)10-17(11-22(23)34-28)29-7-8-31-13-16(12-26)14-31/h3-6,10-11,15-16,25,29-30H,7-9,12-14H2,1-2H3/t15-,25-,35?/m1/s1.

What are the key properties of [3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]-2-[(1R,3R)-3-methyl-2-methylsulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] hypofluorite?

[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]-2-[(1R,3R)-3-methyl-2-methylsulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] hypofluorite has a molecular weight of 506.59 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]-2-[(1R,3R)-3-methyl-2-methylsulfinyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] hypofluorite is sourced from PubChem (CID 154987736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).