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

C22H16F5N — CID 140876117

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

5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole (PubChem CID 140876117) has the molecular formula C22H16F5N and a molecular weight of 389.37 g/mol. Its IUPAC name is 5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole.

Molecular Properties

• Compound Name: 5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole
• PubChem CID: 140876117
• Molecular Formula: C22H16F5N
• Molecular Weight: 389.37 g/mol
• Exact Mass: 389.12
• IUPAC Name: 5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole
• SMILES: Fc1c(F)c(F)c(CN2C3C=CC=CC3C3Cc4ccccc4C32)c(F)c1F
• InChI: InChI=1S/C22H16F5N/c23-17-15(18(24)20(26)21(27)19(17)25)10-28-16-8-4-3-7-13(16)14-9-11-5-1-2-6-12(11)22(14)28/h1-8,13-14,16,22H,9-10H2
• InChIKey: VTNGPKDNNXQNJN-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.37
LogP ≤ 5	5.22
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-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole?

The IUPAC name of 5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole (CID 140876117) is 5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole.

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

The canonical SMILES for 5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole is Fc1c(F)c(F)c(CN2C3C=CC=CC3C3Cc4ccccc4C32)c(F)c1F.

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

The InChIKey is VTNGPKDNNXQNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N/c23-17-15(18(24)20(26)21(27)19(17)25)10-28-16-8-4-3-7-13(16)14-9-11-5-1-2-6-12(11)22(14)28/h1-8,13-14,16,22H,9-10H2.

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

5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole has a molecular weight of 389.37 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole is sourced from PubChem (CID 140876117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).