2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane

C24H28BrF3N2O — CID 153378698

About 2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane

2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane (PubChem CID 153378698) has the molecular formula C24H28BrF3N2O and a molecular weight of 497.40 g/mol. Its IUPAC name is 2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane.

Molecular Properties

• Compound Name: 2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane
• PubChem CID: 153378698
• Molecular Formula: C24H28BrF3N2O
• Molecular Weight: 497.40 g/mol
• Exact Mass: 496.13
• IUPAC Name: 2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane
• SMILES: CC.CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(Br)cc2F)N1CC(CO)CF
• InChI: InChI=1S/C22H22BrF3N2O.C2H6/c1-12-6-16-15-4-2-3-5-19(15)27-21(16)22(28(12)10-13(9-24)11-29)20-17(25)7-14(23)8-18(20)26;1-2/h2-5,7-8,12-13,22,27,29H,6,9-11H2,1H3;1-2H3
• InChIKey: YGQOJAWYMJOIIY-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 39.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.40
LogP ≤ 5	6.15
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 2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane?

The IUPAC name of 2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane (CID 153378698) is 2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane.

What is the SMILES notation for 2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane?

The canonical SMILES for 2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane is CC.CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(Br)cc2F)N1CC(CO)CF.

What is the InChIKey of 2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane?

The InChIKey is YGQOJAWYMJOIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N2O.C2H6/c1-12-6-16-15-4-2-3-5-19(15)27-21(16)22(28(12)10-13(9-24)11-29)20-17(25)7-14(23)8-18(20)26;1-2/h2-5,7-8,12-13,22,27,29H,6,9-11H2,1H3;1-2H3.

What are the key properties of 2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane?

2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane has a molecular weight of 497.40 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane is sourced from PubChem (CID 153378698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).