[5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol

C24H22F5N3O — CID 170951109

About [5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol

[5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol (PubChem CID 170951109) has the molecular formula C24H22F5N3O and a molecular weight of 463.45 g/mol. Its IUPAC name is [5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol.

Molecular Properties

• Compound Name: [5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol
• PubChem CID: 170951109
• Molecular Formula: C24H22F5N3O
• Molecular Weight: 463.45 g/mol
• Exact Mass: 463.17
• IUPAC Name: [5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3[nH]c(CO)cc3c2)N1CC(F)(F)C(F)(F)F
• InChI: InChI=1S/C24H22F5N3O/c1-13-8-18-17-4-2-3-5-20(17)31-21(18)22(32(13)12-23(25,26)24(27,28)29)14-6-7-19-15(9-14)10-16(11-33)30-19/h2-7,9-10,13,22,30-31,33H,8,11-12H2,1H3/t13-,22-/m1/s1
• InChIKey: LQPKFXQEMWQWKR-MCMMXHMISA-N
• XLogP: 5.68
• TPSA: 55.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol?

The IUPAC name of [5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol (CID 170951109) is [5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol.

What is the SMILES notation for [5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol?

The canonical SMILES for [5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3[nH]c(CO)cc3c2)N1CC(F)(F)C(F)(F)F.

What is the InChIKey of [5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol?

The InChIKey is LQPKFXQEMWQWKR-MCMMXHMISA-N. The full InChI is InChI=1S/C24H22F5N3O/c1-13-8-18-17-4-2-3-5-20(17)31-21(18)22(32(13)12-23(25,26)24(27,28)29)14-6-7-19-15(9-14)10-16(11-33)30-19/h2-7,9-10,13,22,30-31,33H,8,11-12H2,1H3/t13-,22-/m1/s1.

What are the key properties of [5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol?

[5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol has a molecular weight of 463.45 g/mol, XLogP of 5.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1R,3R)-3-methyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methanol is sourced from PubChem (CID 170951109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).