3-[4-[2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]ethenyl]phenyl]prop-2-enenitrile

C34H31ClFN3O2 — CID 123488589

About 3-[4-[2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]ethenyl]phenyl]prop-2-enenitrile

3-[4-[2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]ethenyl]phenyl]prop-2-enenitrile (PubChem CID 123488589) has the molecular formula C34H31ClFN3O2 and a molecular weight of 568.09 g/mol. Its IUPAC name is 3-[4-[2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]ethenyl]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[4-[2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]ethenyl]phenyl]prop-2-enenitrile
• PubChem CID: 123488589
• Molecular Formula: C34H31ClFN3O2
• Molecular Weight: 568.09 g/mol
• Exact Mass: 567.21
• IUPAC Name: 3-[4-[2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]ethenyl]phenyl]prop-2-enenitrile
• SMILES: COc1ccc(C(=C(c2ccc(C=CC#N)cc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)C2CCC2)c(Cl)c1
• InChI: InChI=1S/C34H31ClFN3O2/c1-40-26-15-16-27(29(35)21-26)33(23-7-4-8-23)32(24-12-10-22(11-13-24)6-5-18-37)25-14-17-30-28(20-25)34(36)38-39(30)31-9-2-3-19-41-31/h5-6,10-17,20-21,23,31H,2-4,7-9,19H2,1H3
• InChIKey: BECCNIZWEJHCBP-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 60.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.09
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]ethenyl]phenyl]prop-2-enenitrile?

The IUPAC name of 3-[4-[2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]ethenyl]phenyl]prop-2-enenitrile (CID 123488589) is 3-[4-[2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]ethenyl]phenyl]prop-2-enenitrile.

What is the SMILES notation for 3-[4-[2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]ethenyl]phenyl]prop-2-enenitrile?

The canonical SMILES for 3-[4-[2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]ethenyl]phenyl]prop-2-enenitrile is COc1ccc(C(=C(c2ccc(C=CC#N)cc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)C2CCC2)c(Cl)c1.

What is the InChIKey of 3-[4-[2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]ethenyl]phenyl]prop-2-enenitrile?

The InChIKey is BECCNIZWEJHCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN3O2/c1-40-26-15-16-27(29(35)21-26)33(23-7-4-8-23)32(24-12-10-22(11-13-24)6-5-18-37)25-14-17-30-28(20-25)34(36)38-39(30)31-9-2-3-19-41-31/h5-6,10-17,20-21,23,31H,2-4,7-9,19H2,1H3.

What are the key properties of 3-[4-[2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]ethenyl]phenyl]prop-2-enenitrile?

3-[4-[2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]ethenyl]phenyl]prop-2-enenitrile has a molecular weight of 568.09 g/mol, XLogP of 8.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]ethenyl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 123488589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).