1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one

C28H20BrN3O — CID 71495052

IUPAC1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one
SMILESO=C1/C(=N\c2ccc(/N=C/c3ccc(Br)cc3)cc2)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C28H20BrN3O/c29-22-12-10-20(11-13-22)18-30-23-14-16-24(17-15-23)31-27-25-8-4-5-9-26(25)32(28(27)33)19-21-6-2-1-3-7-21/h1-18H,19H2/b30-18+,31-27-
InChIKeyPIZIZXNJMSQIDK-GMQXOTJTSA-N
MW494.39 g/mol
LogP6.87
Rot. Bonds5

About 1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one

1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one (PubChem CID 71495052) has the molecular formula C28H20BrN3O and a molecular weight of 494.39 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one.

Molecular Properties

Compound Name1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one
PubChem CID71495052
Molecular FormulaC28H20BrN3O
Molecular Weight494.39 g/mol
Exact Mass493.08
IUPAC Name1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one
SMILESO=C1/C(=N\c2ccc(/N=C/c3ccc(Br)cc3)cc2)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C28H20BrN3O/c29-22-12-10-20(11-13-22)18-30-23-14-16-24(17-15-23)31-27-25-8-4-5-9-26(25)32(28(27)33)19-21-6-2-1-3-7-21/h1-18H,19H2/b30-18+,31-27-
InChIKeyPIZIZXNJMSQIDK-GMQXOTJTSA-N
XLogP6.87
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one?
The IUPAC name of 1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one (CID 71495052) is 1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one.
What is the SMILES notation for 1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one?
The canonical SMILES for 1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one is O=C1/C(=N\c2ccc(/N=C/c3ccc(Br)cc3)cc2)c2ccccc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one?
The InChIKey is PIZIZXNJMSQIDK-GMQXOTJTSA-N. The full InChI is InChI=1S/C28H20BrN3O/c29-22-12-10-20(11-13-22)18-30-23-14-16-24(17-15-23)31-27-25-8-4-5-9-26(25)32(28(27)33)19-21-6-2-1-3-7-21/h1-18H,19H2/b30-18+,31-27-.
What are the key properties of 1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one?
1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one has a molecular weight of 494.39 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[(4-bromophenyl)methylideneamino]phenyl]iminoindol-2-one is sourced from PubChem (CID 71495052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).