N-[3-ethanimidoyl-5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C33H24F2N4O3S — CID 123586875

About N-[3-ethanimidoyl-5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[3-ethanimidoyl-5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 123586875) has the molecular formula C33H24F2N4O3S and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[3-ethanimidoyl-5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-ethanimidoyl-5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• PubChem CID: 123586875
• Molecular Formula: C33H24F2N4O3S
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.15
• IUPAC Name: N-[3-ethanimidoyl-5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• SMILES: [H]/N=C(\C)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ccn5c6cccc(F)c6cc5c4n3)cc12
• InChI: InChI=1S/C33H24F2N4O3S/c1-18(36)31-24-15-23(28(38(2)43(3,40)41)17-30(24)42-33(31)20-7-10-21(34)11-8-20)26-12-9-19-13-14-39-27-6-4-5-25(35)22(27)16-29(39)32(19)37-26/h4-17,36H,1-3H3/b36-18+
• InChIKey: CGWDBTPVFKWYEP-IZYHBKOJSA-N
• XLogP: 7.78
• TPSA: 91.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-ethanimidoyl-5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[3-ethanimidoyl-5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 123586875) is N-[3-ethanimidoyl-5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[3-ethanimidoyl-5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-ethanimidoyl-5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is [H]/N=C(\C)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ccn5c6cccc(F)c6cc5c4n3)cc12.

What is the InChIKey of N-[3-ethanimidoyl-5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The InChIKey is CGWDBTPVFKWYEP-IZYHBKOJSA-N. The full InChI is InChI=1S/C33H24F2N4O3S/c1-18(36)31-24-15-23(28(38(2)43(3,40)41)17-30(24)42-33(31)20-7-10-21(34)11-8-20)26-12-9-19-13-14-39-27-6-4-5-25(35)22(27)16-29(39)32(19)37-26/h4-17,36H,1-3H3/b36-18+.

What are the key properties of N-[3-ethanimidoyl-5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

N-[3-ethanimidoyl-5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 594.64 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-ethanimidoyl-5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123586875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).