1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one

C33H36F2N2O2 — CID 123758839

About 1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one

1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (PubChem CID 123758839) has the molecular formula C33H36F2N2O2 and a molecular weight of 530.66 g/mol. Its IUPAC name is 1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
• PubChem CID: 123758839
• Molecular Formula: C33H36F2N2O2
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.27
• IUPAC Name: 1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
• SMILES: C/C(=N/OC(C)(C)C)c1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
• InChI: InChI=1S/C33H36F2N2O2/c1-21(2)32-31(30(38)17-13-23-12-16-27(34)28(35)18-23)26-15-14-25(22(3)36-39-33(4,5)6)19-29(26)37(32)20-24-10-8-7-9-11-24/h7-12,14-16,18-19,21H,13,17,20H2,1-6H3/b36-22-
• InChIKey: AJVABFZMLLJSGW-ICUTVXMZSA-N
• XLogP: 8.45
• TPSA: 43.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?

The IUPAC name of 1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (CID 123758839) is 1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.

What is the SMILES notation for 1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?

The canonical SMILES for 1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is C/C(=N/OC(C)(C)C)c1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1.

What is the InChIKey of 1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?

The InChIKey is AJVABFZMLLJSGW-ICUTVXMZSA-N. The full InChI is InChI=1S/C33H36F2N2O2/c1-21(2)32-31(30(38)17-13-23-12-16-27(34)28(35)18-23)26-15-14-25(22(3)36-39-33(4,5)6)19-29(26)37(32)20-24-10-8-7-9-11-24/h7-12,14-16,18-19,21H,13,17,20H2,1-6H3/b36-22-.

What are the key properties of 1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?

1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one has a molecular weight of 530.66 g/mol, XLogP of 8.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 123758839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).