8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole

C24H20F5N — CID 140876097

About 8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole

8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole (PubChem CID 140876097) has the molecular formula C24H20F5N and a molecular weight of 417.42 g/mol. Its IUPAC name is 8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole.

Molecular Properties

• Compound Name: 8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole
• PubChem CID: 140876097
• Molecular Formula: C24H20F5N
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.15
• IUPAC Name: 8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole
• SMILES: CC1=CC2C3Cc4ccccc4C3N(CCc3c(F)c(F)c(F)c(F)c3F)C2C=C1
• InChI: InChI=1S/C24H20F5N/c1-12-6-7-18-16(10-12)17-11-13-4-2-3-5-14(13)24(17)30(18)9-8-15-19(25)21(27)23(29)22(28)20(15)26/h2-7,10,16-18,24H,8-9,11H2,1H3
• InChIKey: NCTRPUUMMHYLMH-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole?

The IUPAC name of 8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole (CID 140876097) is 8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole.

What is the SMILES notation for 8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole?

The canonical SMILES for 8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole is CC1=CC2C3Cc4ccccc4C3N(CCc3c(F)c(F)c(F)c(F)c3F)C2C=C1.

What is the InChIKey of 8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole?

The InChIKey is NCTRPUUMMHYLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N/c1-12-6-7-18-16(10-12)17-11-13-4-2-3-5-14(13)24(17)30(18)9-8-15-19(25)21(27)23(29)22(28)20(15)26/h2-7,10,16-18,24H,8-9,11H2,1H3.

What are the key properties of 8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole?

8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole has a molecular weight of 417.42 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole is sourced from PubChem (CID 140876097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).