[2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine

C28H35FN6O2S — CID 142467355

About [2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine

[2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine (PubChem CID 142467355) has the molecular formula C28H35FN6O2S and a molecular weight of 538.69 g/mol. Its IUPAC name is [2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine.

Molecular Properties

• Compound Name: [2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine
• PubChem CID: 142467355
• Molecular Formula: C28H35FN6O2S
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.25
• IUPAC Name: [2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine
• SMILES: C=NC.CO.O=Cc1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2n1SF
• InChI: InChI=1S/C25H26FN5OS.C2H5N.CH4O/c26-33-31-20(17-32)13-19-6-5-18(14-25(19)31)23-15-24(21-16-27-9-7-22(21)29-23)28-8-4-12-30-10-2-1-3-11-30;1-3-2;1-2/h5-7,9,13-17H,1-4,8,10-12H2,(H,28,29);1H2,2H3;2H,1H3
• InChIKey: IKLGFHRSDSWHPS-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 95.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine?

The IUPAC name of [2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine (CID 142467355) is [2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine.

What is the SMILES notation for [2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine?

The canonical SMILES for [2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine is C=NC.CO.O=Cc1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2n1SF.

What is the InChIKey of [2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine?

The InChIKey is IKLGFHRSDSWHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5OS.C2H5N.CH4O/c26-33-31-20(17-32)13-19-6-5-18(14-25(19)31)23-15-24(21-16-27-9-7-22(21)29-23)28-8-4-12-30-10-2-1-3-11-30;1-3-2;1-2/h5-7,9,13-17H,1-4,8,10-12H2,(H,28,29);1H2,2H3;2H,1H3.

What are the key properties of [2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine?

[2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine has a molecular weight of 538.69 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-formyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indol-1-yl] thiohypofluorite;methanol;N-methylmethanimine is sourced from PubChem (CID 142467355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).