4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile

C22H18N2O2 — CID 67819482

IUPAC4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile
SMILESCOc1ccc(-c2ccc3c4c(cccc24)C(=O)N3CCCC#N)cc1
InChIInChI=1S/C22H18N2O2/c1-26-16-9-7-15(8-10-16)17-11-12-20-21-18(17)5-4-6-19(21)22(25)24(20)14-3-2-13-23/h4-12H,2-3,14H2,1H3
InChIKeyPOCRIAYLXAXQBJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.78
Rot. Bonds5

About 4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile

4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile (PubChem CID 67819482) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile
PubChem CID67819482
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile
SMILESCOc1ccc(-c2ccc3c4c(cccc24)C(=O)N3CCCC#N)cc1
InChIInChI=1S/C22H18N2O2/c1-26-16-9-7-15(8-10-16)17-11-12-20-21-18(17)5-4-6-19(21)22(25)24(20)14-3-2-13-23/h4-12H,2-3,14H2,1H3
InChIKeyPOCRIAYLXAXQBJ-UHFFFAOYSA-N
XLogP4.78
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile?
The IUPAC name of 4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile (CID 67819482) is 4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile.
What is the SMILES notation for 4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile?
The canonical SMILES for 4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile is COc1ccc(-c2ccc3c4c(cccc24)C(=O)N3CCCC#N)cc1.
What is the InChIKey of 4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile?
The InChIKey is POCRIAYLXAXQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-26-16-9-7-15(8-10-16)17-11-12-20-21-18(17)5-4-6-19(21)22(25)24(20)14-3-2-13-23/h4-12H,2-3,14H2,1H3.
What are the key properties of 4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile?
4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile has a molecular weight of 342.40 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile is sourced from PubChem (CID 67819482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).