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

C23H15ClN2O2 — CID 90643714

IUPAC4-[2-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6-methoxyphenyl]benzonitrile
SMILESCOc1cccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c1-c1ccc(C#N)cc1
InChIInChI=1S/C23H15ClN2O2/c1-28-21-4-2-3-16(22(21)15-7-5-14(13-25)6-8-15)11-19-18-10-9-17(24)12-20(18)26-23(19)27/h2-12H,1H3,(H,26,27)/b19-11+
InChIKeyWYGDOPWLZDQSDU-YBFXNURJSA-N
MW386.84 g/mol
LogP5.38
Rot. Bonds3

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

4-[2-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6-methoxyphenyl]benzonitrile (PubChem CID 90643714) has the molecular formula C23H15ClN2O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 4-[2-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6-methoxyphenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6-methoxyphenyl]benzonitrile
PubChem CID90643714
Molecular FormulaC23H15ClN2O2
Molecular Weight386.84 g/mol
Exact Mass386.08
IUPAC Name4-[2-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6-methoxyphenyl]benzonitrile
SMILESCOc1cccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c1-c1ccc(C#N)cc1
InChIInChI=1S/C23H15ClN2O2/c1-28-21-4-2-3-16(22(21)15-7-5-14(13-25)6-8-15)11-19-18-10-9-17(24)12-20(18)26-23(19)27/h2-12H,1H3,(H,26,27)/b19-11+
InChIKeyWYGDOPWLZDQSDU-YBFXNURJSA-N
XLogP5.38
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.84
LogP ≤ 55.38
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 4-[2-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6-methoxyphenyl]benzonitrile?
The IUPAC name of 4-[2-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6-methoxyphenyl]benzonitrile (CID 90643714) is 4-[2-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6-methoxyphenyl]benzonitrile.
What is the SMILES notation for 4-[2-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6-methoxyphenyl]benzonitrile?
The canonical SMILES for 4-[2-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6-methoxyphenyl]benzonitrile is COc1cccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6-methoxyphenyl]benzonitrile?
The InChIKey is WYGDOPWLZDQSDU-YBFXNURJSA-N. The full InChI is InChI=1S/C23H15ClN2O2/c1-28-21-4-2-3-16(22(21)15-7-5-14(13-25)6-8-15)11-19-18-10-9-17(24)12-20(18)26-23(19)27/h2-12H,1H3,(H,26,27)/b19-11+.
What are the key properties of 4-[2-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6-methoxyphenyl]benzonitrile?
4-[2-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6-methoxyphenyl]benzonitrile has a molecular weight of 386.84 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6-methoxyphenyl]benzonitrile is sourced from PubChem (CID 90643714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).