5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol

C25H23FN2O2 — CID 45215668

About 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol

5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol (PubChem CID 45215668) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol
• PubChem CID: 45215668
• Molecular Formula: C25H23FN2O2
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.17
• IUPAC Name: 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol
• SMILES: COc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccccc2F)cc1O
• InChI: InChI=1S/C25H23FN2O2/c1-30-23-11-10-16(14-22(23)29)15-28-13-12-18-17-6-3-5-9-21(17)27-24(18)25(28)19-7-2-4-8-20(19)26/h2-11,14,25,27,29H,12-13,15H2,1H3
• InChIKey: GYHIQDAEKWQWJU-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 48.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol (CID 45215668) is 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol.

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

The canonical SMILES for 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol is COc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccccc2F)cc1O.

What is the InChIKey of 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol?

The InChIKey is GYHIQDAEKWQWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-30-23-11-10-16(14-22(23)29)15-28-13-12-18-17-6-3-5-9-21(17)27-24(18)25(28)19-7-2-4-8-20(19)26/h2-11,14,25,27,29H,12-13,15H2,1H3.

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

5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol has a molecular weight of 402.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol is sourced from PubChem (CID 45215668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).