3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde

C28H24ClF3N2O — CID 135234634

About 3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde

3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde (PubChem CID 135234634) has the molecular formula C28H24ClF3N2O and a molecular weight of 496.96 g/mol. Its IUPAC name is 3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde.

Molecular Properties

• Compound Name: 3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde
• PubChem CID: 135234634
• Molecular Formula: C28H24ClF3N2O
• Molecular Weight: 496.96 g/mol
• Exact Mass: 496.15
• IUPAC Name: 3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde
• SMILES: CC(C)(F)CN1CCc2c([nH]c3ccccc23)C1c1c(F)cc(-c2ccc(C=O)cc2Cl)cc1F
• InChI: InChI=1S/C28H24ClF3N2O/c1-28(2,32)15-34-10-9-20-19-5-3-4-6-24(19)33-26(20)27(34)25-22(30)12-17(13-23(25)31)18-8-7-16(14-35)11-21(18)29/h3-8,11-14,27,33H,9-10,15H2,1-2H3
• InChIKey: STRUYXPOVPTRAD-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.96
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde?

The IUPAC name of 3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde (CID 135234634) is 3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde.

What is the SMILES notation for 3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde?

The canonical SMILES for 3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde is CC(C)(F)CN1CCc2c([nH]c3ccccc23)C1c1c(F)cc(-c2ccc(C=O)cc2Cl)cc1F.

What is the InChIKey of 3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde?

The InChIKey is STRUYXPOVPTRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N2O/c1-28(2,32)15-34-10-9-20-19-5-3-4-6-24(19)33-26(20)27(34)25-22(30)12-17(13-23(25)31)18-8-7-16(14-35)11-21(18)29/h3-8,11-14,27,33H,9-10,15H2,1-2H3.

What are the key properties of 3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde?

3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde has a molecular weight of 496.96 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde is sourced from PubChem (CID 135234634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).