1-benzyl-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one

C22H17BrN2O2 — CID 57380124

IUPAC1-benzyl-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one
SMILESCOc1ccc(/N=C2\C(=O)N(Cc3ccccc3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H17BrN2O2/c1-27-18-10-8-17(9-11-18)24-21-19-12-7-16(23)13-20(19)25(22(21)26)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3/b24-21-
InChIKeyDMJTZDCGIZKDBR-FLFQWRMESA-N
MW421.29 g/mol
LogP5.13
Rot. Bonds4

About 1-benzyl-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one

1-benzyl-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one (PubChem CID 57380124) has the molecular formula C22H17BrN2O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is 1-benzyl-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one.

Molecular Properties

Compound Name1-benzyl-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one
PubChem CID57380124
Molecular FormulaC22H17BrN2O2
Molecular Weight421.29 g/mol
Exact Mass420.05
IUPAC Name1-benzyl-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one
SMILESCOc1ccc(/N=C2\C(=O)N(Cc3ccccc3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H17BrN2O2/c1-27-18-10-8-17(9-11-18)24-21-19-12-7-16(23)13-20(19)25(22(21)26)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3/b24-21-
InChIKeyDMJTZDCGIZKDBR-FLFQWRMESA-N
XLogP5.13
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.13
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-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one?
The IUPAC name of 1-benzyl-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one (CID 57380124) is 1-benzyl-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one.
What is the SMILES notation for 1-benzyl-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one?
The canonical SMILES for 1-benzyl-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one is COc1ccc(/N=C2\C(=O)N(Cc3ccccc3)c3cc(Br)ccc32)cc1.
What is the InChIKey of 1-benzyl-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one?
The InChIKey is DMJTZDCGIZKDBR-FLFQWRMESA-N. The full InChI is InChI=1S/C22H17BrN2O2/c1-27-18-10-8-17(9-11-18)24-21-19-12-7-16(23)13-20(19)25(22(21)26)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3/b24-21-.
What are the key properties of 1-benzyl-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one?
1-benzyl-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one has a molecular weight of 421.29 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-bromo-3-(4-methoxyphenyl)iminoindol-2-one is sourced from PubChem (CID 57380124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).