6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C21H22ClFN2 — CID 142759282

About 6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 142759282) has the molecular formula C21H22ClFN2 and a molecular weight of 356.87 g/mol. Its IUPAC name is 6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
• PubChem CID: 142759282
• Molecular Formula: C21H22ClFN2
• Molecular Weight: 356.87 g/mol
• Exact Mass: 356.15
• IUPAC Name: 6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
• SMILES: CC1Cc2c(c3cccc(Cl)c3n2CCc2cccc(F)c2)CN1C
• InChI: InChI=1S/C21H22ClFN2/c1-14-11-20-18(13-24(14)2)17-7-4-8-19(22)21(17)25(20)10-9-15-5-3-6-16(23)12-15/h3-8,12,14H,9-11,13H2,1-2H3
• InChIKey: VXISBYOPMCXKJV-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.87
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

The IUPAC name of 6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 142759282) is 6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

What is the SMILES notation for 6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

The canonical SMILES for 6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CC1Cc2c(c3cccc(Cl)c3n2CCc2cccc(F)c2)CN1C.

What is the InChIKey of 6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

The InChIKey is VXISBYOPMCXKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2/c1-14-11-20-18(13-24(14)2)17-7-4-8-19(22)21(17)25(20)10-9-15-5-3-6-16(23)12-15/h3-8,12,14H,9-11,13H2,1-2H3.

What are the key properties of 6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 356.87 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 142759282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).