2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile

C23H14BrClN2O2 — CID 21370036

IUPAC2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1Br
InChIInChI=1S/C23H14BrClN2O2/c24-20-10-14(9-19-18-7-6-17(25)11-21(18)27-23(19)28)5-8-22(20)29-13-16-4-2-1-3-15(16)12-26/h1-11H,13H2,(H,27,28)/b19-9+
InChIKeyIAOFPKBVPYUCKE-DJKKODMXSA-N
MW465.73 g/mol
LogP6.05
Rot. Bonds4

About 2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile

2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 21370036) has the molecular formula C23H14BrClN2O2 and a molecular weight of 465.73 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile
PubChem CID21370036
Molecular FormulaC23H14BrClN2O2
Molecular Weight465.73 g/mol
Exact Mass463.99
IUPAC Name2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1Br
InChIInChI=1S/C23H14BrClN2O2/c24-20-10-14(9-19-18-7-6-17(25)11-21(18)27-23(19)28)5-8-22(20)29-13-16-4-2-1-3-15(16)12-26/h1-11H,13H2,(H,27,28)/b19-9+
InChIKeyIAOFPKBVPYUCKE-DJKKODMXSA-N
XLogP6.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.73
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 21370036) is 2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1Br.
What is the InChIKey of 2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is IAOFPKBVPYUCKE-DJKKODMXSA-N. The full InChI is InChI=1S/C23H14BrClN2O2/c24-20-10-14(9-19-18-7-6-17(25)11-21(18)27-23(19)28)5-8-22(20)29-13-16-4-2-1-3-15(16)12-26/h1-11H,13H2,(H,27,28)/b19-9+.
What are the key properties of 2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile?
2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 465.73 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 21370036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).