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

C22H24IN3O3 — CID 89387597

IUPACN-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
SMILESCC(C)(C)OC(=O)NCC(c1c[nH]c2cc(I)ccc12)/[N+]([O-])=C/c1ccccc1
InChIInChI=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-
InChIKeyLMNUJGTUAOHKLS-WGARJPEWSA-N
MW505.36 g/mol
LogP4.97
Rot. Bonds5

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 89387597) 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 NameN-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
PubChem CID89387597
Molecular FormulaC22H24IN3O3
Molecular Weight505.36 g/mol
Exact Mass505.09
IUPAC NameN-[1-(6-iodo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
SMILESCC(C)(C)OC(=O)NCC(c1c[nH]c2cc(I)ccc12)/[N+]([O-])=C/c1ccccc1
InChIInChI=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-
InChIKeyLMNUJGTUAOHKLS-WGARJPEWSA-N
XLogP4.97
TPSA80.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.36
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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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 89387597) 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-WGARJPEWSA-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 89387597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).