5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one

C29H30BrFN2O2 — CID 5078361

IUPAC5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one
SMILESCCCCCCCCOc1ccc(/N=C2\C(=O)N(Cc3ccc(F)cc3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C29H30BrFN2O2/c1-2-3-4-5-6-7-18-35-25-15-13-24(14-16-25)32-28-26-19-22(30)10-17-27(26)33(29(28)34)20-21-8-11-23(31)12-9-21/h8-17,19H,2-7,18,20H2,1H3/b32-28-
InChIKeyCWWHUCGBURBJGO-BLCKFSMSSA-N
MW537.47 g/mol
LogP8.00
Rot. Bonds11

About 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one

5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one (PubChem CID 5078361) has the molecular formula C29H30BrFN2O2 and a molecular weight of 537.47 g/mol. Its IUPAC name is 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one.

Molecular Properties

Compound Name5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one
PubChem CID5078361
Molecular FormulaC29H30BrFN2O2
Molecular Weight537.47 g/mol
Exact Mass536.15
IUPAC Name5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one
SMILESCCCCCCCCOc1ccc(/N=C2\C(=O)N(Cc3ccc(F)cc3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C29H30BrFN2O2/c1-2-3-4-5-6-7-18-35-25-15-13-24(14-16-25)32-28-26-19-22(30)10-17-27(26)33(29(28)34)20-21-8-11-23(31)12-9-21/h8-17,19H,2-7,18,20H2,1H3/b32-28-
InChIKeyCWWHUCGBURBJGO-BLCKFSMSSA-N
XLogP8.00
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one?
The IUPAC name of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one (CID 5078361) is 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one.
What is the SMILES notation for 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one?
The canonical SMILES for 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one is CCCCCCCCOc1ccc(/N=C2\C(=O)N(Cc3ccc(F)cc3)c3ccc(Br)cc32)cc1.
What is the InChIKey of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one?
The InChIKey is CWWHUCGBURBJGO-BLCKFSMSSA-N. The full InChI is InChI=1S/C29H30BrFN2O2/c1-2-3-4-5-6-7-18-35-25-15-13-24(14-16-25)32-28-26-19-22(30)10-17-27(26)33(29(28)34)20-21-8-11-23(31)12-9-21/h8-17,19H,2-7,18,20H2,1H3/b32-28-.
What are the key properties of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one?
5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one has a molecular weight of 537.47 g/mol, XLogP of 8.00, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-fluorophenyl)methyl]-3-(4-octoxyphenyl)iminoindol-2-one is sourced from PubChem (CID 5078361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).