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

C23H18F5N — CID 140876113

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

8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole (PubChem CID 140876113) has the molecular formula C23H18F5N and a molecular weight of 403.39 g/mol. Its IUPAC name is 8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole.

Molecular Properties

• Compound Name: 8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole
• PubChem CID: 140876113
• Molecular Formula: C23H18F5N
• Molecular Weight: 403.39 g/mol
• Exact Mass: 403.14
• IUPAC Name: 8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole
• SMILES: CC1=CC2C3Cc4ccccc4C3N(Cc3c(F)c(F)c(F)c(F)c3F)C2C=C1
• InChI: InChI=1S/C23H18F5N/c1-11-6-7-17-14(8-11)15-9-12-4-2-3-5-13(12)23(15)29(17)10-16-18(24)20(26)22(28)21(27)19(16)25/h2-8,14-15,17,23H,9-10H2,1H3
• InChIKey: NOJRZAVCCNGJKF-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.39
LogP ≤ 5	5.61
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-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole?

The IUPAC name of 8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole (CID 140876113) is 8-methyl-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 8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole?

The canonical SMILES for 8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole is CC1=CC2C3Cc4ccccc4C3N(Cc3c(F)c(F)c(F)c(F)c3F)C2C=C1.

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

The InChIKey is NOJRZAVCCNGJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N/c1-11-6-7-17-14(8-11)15-9-12-4-2-3-5-13(12)23(15)29(17)10-16-18(24)20(26)22(28)21(27)19(16)25/h2-8,14-15,17,23H,9-10H2,1H3.

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

8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole has a molecular weight of 403.39 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole is sourced from PubChem (CID 140876113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).