(1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C27H23FN4O — CID 25298584

About (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 25298584) has the molecular formula C27H23FN4O and a molecular weight of 438.51 g/mol. Its IUPAC name is (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 25298584
• Molecular Formula: C27H23FN4O
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.19
• IUPAC Name: (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3nccnc23)ccc1F
• InChI: InChI=1S/C27H23FN4O/c1-33-24-15-17(9-10-21(24)28)27-26-20(19-6-2-3-7-22(19)31-26)11-14-32(27)16-18-5-4-8-23-25(18)30-13-12-29-23/h2-10,12-13,15,27,31H,11,14,16H2,1H3/t27-/m0/s1
• InChIKey: FBOUNCXRBXMTDX-MHZLTWQESA-N
• XLogP: 5.41
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 25298584) is (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3nccnc23)ccc1F.

What is the InChIKey of (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is FBOUNCXRBXMTDX-MHZLTWQESA-N. The full InChI is InChI=1S/C27H23FN4O/c1-33-24-15-17(9-10-21(24)28)27-26-20(19-6-2-3-7-22(19)31-26)11-14-32(27)16-18-5-4-8-23-25(18)30-13-12-29-23/h2-10,12-13,15,27,31H,11,14,16H2,1H3/t27-/m0/s1.

What are the key properties of (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 438.51 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 25298584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).