6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C25H23FN2O2 — CID 4558792

About 6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 4558792) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 4558792
• Molecular Formula: C25H23FN2O2
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.17
• IUPAC Name: 6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: COc1cccc(C2NCCc3c2[nH]c2ccc(F)cc32)c1OCc1ccccc1
• InChI: InChI=1S/C25H23FN2O2/c1-29-22-9-5-8-19(25(22)30-15-16-6-3-2-4-7-16)23-24-18(12-13-27-23)20-14-17(26)10-11-21(20)28-24/h2-11,14,23,27-28H,12-13,15H2,1H3
• InChIKey: AJEVCDHZLVYGHR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 46.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	5.13
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 6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of 6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 4558792) is 6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for 6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for 6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1cccc(C2NCCc3c2[nH]c2ccc(F)cc32)c1OCc1ccccc1.

What is the InChIKey of 6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

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

What are the key properties of 6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 402.47 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 4558792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).