N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide

C22H24IN3O3 — CID 89387594

About N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide

N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide (PubChem CID 89387594) has the molecular formula C22H24IN3O3 and a molecular weight of 505.36 g/mol. Its IUPAC name is N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide.

Molecular Properties

• Compound Name: N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
• PubChem CID: 89387594
• Molecular Formula: C22H24IN3O3
• Molecular Weight: 505.36 g/mol
• Exact Mass: 505.09
• IUPAC Name: N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
• SMILES: CC(C)(C)OC(=O)NCC(c1c[nH]c2cc(I)ccc12)/[N+]([O-])=C\c1ccccc1
• InChI: InChI=1S/C22H24IN3O3/c1-22(2,3)29-21(27)25-13-20(26(28)14-15-7-5-4-6-8-15)18-12-24-19-11-16(23)9-10-17(18)19/h4-12,14,20,24H,13H2,1-3H3,(H,25,27)/b26-14+
• InChIKey: LMNUJGTUAOHKLS-VULFUBBASA-N
• XLogP: 4.97
• TPSA: 80.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.36
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide?

The IUPAC name of N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide (CID 89387594) is N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide.

What is the SMILES notation for N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide?

The canonical SMILES for N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide is CC(C)(C)OC(=O)NCC(c1c[nH]c2cc(I)ccc12)/[N+]([O-])=C\c1ccccc1.

What is the InChIKey of N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide?

The InChIKey is LMNUJGTUAOHKLS-VULFUBBASA-N. The full InChI is InChI=1S/C22H24IN3O3/c1-22(2,3)29-21(27)25-13-20(26(28)14-15-7-5-4-6-8-15)18-12-24-19-11-16(23)9-10-17(18)19/h4-12,14,20,24H,13H2,1-3H3,(H,25,27)/b26-14+.

What are the key properties of N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide?

N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide has a molecular weight of 505.36 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide is sourced from PubChem (CID 89387594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).