N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide

C23H26BrN3O4 — CID 74386679

IUPACN-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide
SMILESCOc1ccc(C=[N+]([O-])C(CNC(=O)OC(C)(C)C)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C23H26BrN3O4/c1-23(2,3)31-22(28)26-13-21(19-12-25-20-10-7-16(24)11-18(19)20)27(29)14-15-5-8-17(30-4)9-6-15/h5-12,14,21,25H,13H2,1-4H3,(H,26,28)
InChIKeyLAAHGOXEMVDWTN-UHFFFAOYSA-N
MW488.38 g/mol
LogP5.13
Rot. Bonds6

About N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide

N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide (PubChem CID 74386679) has the molecular formula C23H26BrN3O4 and a molecular weight of 488.38 g/mol. Its IUPAC name is N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide.

Molecular Properties

Compound NameN-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide
PubChem CID74386679
Molecular FormulaC23H26BrN3O4
Molecular Weight488.38 g/mol
Exact Mass487.11
IUPAC NameN-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide
SMILESCOc1ccc(C=[N+]([O-])C(CNC(=O)OC(C)(C)C)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C23H26BrN3O4/c1-23(2,3)31-22(28)26-13-21(19-12-25-20-10-7-16(24)11-18(19)20)27(29)14-15-5-8-17(30-4)9-6-15/h5-12,14,21,25H,13H2,1-4H3,(H,26,28)
InChIKeyLAAHGOXEMVDWTN-UHFFFAOYSA-N
XLogP5.13
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide?
The IUPAC name of N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide (CID 74386679) is N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide.
What is the SMILES notation for N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide?
The canonical SMILES for N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide is COc1ccc(C=[N+]([O-])C(CNC(=O)OC(C)(C)C)c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide?
The InChIKey is LAAHGOXEMVDWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O4/c1-23(2,3)31-22(28)26-13-21(19-12-25-20-10-7-16(24)11-18(19)20)27(29)14-15-5-8-17(30-4)9-6-15/h5-12,14,21,25H,13H2,1-4H3,(H,26,28).
What are the key properties of N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide?
N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide has a molecular weight of 488.38 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-(4-methoxyphenyl)methanimine oxide is sourced from PubChem (CID 74386679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).