[3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol

C24H23BrF2N2O — CID 164561337

About [3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol

[3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol (PubChem CID 164561337) has the molecular formula C24H23BrF2N2O and a molecular weight of 473.36 g/mol. Its IUPAC name is [3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol.

Molecular Properties

• Compound Name: [3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol
• PubChem CID: 164561337
• Molecular Formula: C24H23BrF2N2O
• Molecular Weight: 473.36 g/mol
• Exact Mass: 472.10
• IUPAC Name: [3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(Br)cc2F)N1C12CC(CO)(C1)C2
• InChI: InChI=1S/C24H23BrF2N2O/c1-13-6-16-15-4-2-3-5-19(15)28-21(16)22(20-17(26)7-14(25)8-18(20)27)29(13)24-9-23(10-24,11-24)12-30/h2-5,7-8,13,22,28,30H,6,9-12H2,1H3/t13-,22-,23?,24?/m1/s1
• InChIKey: QQYNSYHOTNOJQV-PFVXVJQZSA-N
• XLogP: 5.46
• TPSA: 39.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.36
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol?

The IUPAC name of [3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol (CID 164561337) is [3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol.

What is the SMILES notation for [3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol?

The canonical SMILES for [3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(Br)cc2F)N1C12CC(CO)(C1)C2.

What is the InChIKey of [3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol?

The InChIKey is QQYNSYHOTNOJQV-PFVXVJQZSA-N. The full InChI is InChI=1S/C24H23BrF2N2O/c1-13-6-16-15-4-2-3-5-19(15)28-21(16)22(20-17(26)7-14(25)8-18(20)27)29(13)24-9-23(10-24,11-24)12-30/h2-5,7-8,13,22,28,30H,6,9-12H2,1H3/t13-,22-,23?,24?/m1/s1.

What are the key properties of [3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol?

[3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol has a molecular weight of 473.36 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol is sourced from PubChem (CID 164561337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).