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

C22H22F4N2O — CID 25460567

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

(1S)-1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 25460567) has the molecular formula C22H22F4N2O and a molecular weight of 406.42 g/mol. Its IUPAC name is (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 25460567
• Molecular Formula: C22H22F4N2O
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.17
• IUPAC Name: (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2CCCC(F)(F)F)ccc1F
• InChI: InChI=1S/C22H22F4N2O/c1-29-19-13-14(7-8-17(19)23)21-20-16(15-5-2-3-6-18(15)27-20)9-12-28(21)11-4-10-22(24,25)26/h2-3,5-8,13,21,27H,4,9-12H2,1H3/t21-/m0/s1
• InChIKey: OAILDNZPTHODSG-NRFANRHFSA-N
• XLogP: 5.61
• TPSA: 28.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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 (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 25460567) is (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

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

The canonical SMILES for (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2CCCC(F)(F)F)ccc1F.

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

The InChIKey is OAILDNZPTHODSG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22F4N2O/c1-29-19-13-14(7-8-17(19)23)21-20-16(15-5-2-3-6-18(15)27-20)9-12-28(21)11-4-10-22(24,25)26/h2-3,5-8,13,21,27H,4,9-12H2,1H3/t21-/m0/s1.

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

(1S)-1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 406.42 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 25460567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).