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

C23H18F5N — CID 140876092

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

5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole (PubChem CID 140876092) has the molecular formula C23H18F5N and a molecular weight of 403.39 g/mol. Its IUPAC name is 5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole.

Molecular Properties

• Compound Name: 5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole
• PubChem CID: 140876092
• Molecular Formula: C23H18F5N
• Molecular Weight: 403.39 g/mol
• Exact Mass: 403.14
• IUPAC Name: 5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole
• SMILES: Fc1c(F)c(F)c(CCN2C3C=CC=CC3C3Cc4ccccc4C32)c(F)c1F
• InChI: InChI=1S/C23H18F5N/c24-18-15(19(25)21(27)22(28)20(18)26)9-10-29-17-8-4-3-7-14(17)16-11-12-5-1-2-6-13(12)23(16)29/h1-8,14,16-17,23H,9-11H2
• InChIKey: MNKDFTPEGYLFTJ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.39
LogP ≤ 5	5.26
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 5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole?

The IUPAC name of 5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole (CID 140876092) is 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 5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole?

The canonical SMILES for 5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole is Fc1c(F)c(F)c(CCN2C3C=CC=CC3C3Cc4ccccc4C32)c(F)c1F.

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

The InChIKey is MNKDFTPEGYLFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N/c24-18-15(19(25)21(27)22(28)20(18)26)9-10-29-17-8-4-3-7-14(17)16-11-12-5-1-2-6-13(12)23(16)29/h1-8,14,16-17,23H,9-11H2.

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

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 403.39 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 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 140876092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).