1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one

C26H26N2OS2 — CID 25446018

About 1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one

1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 25446018) has the molecular formula C26H26N2OS2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one
• PubChem CID: 25446018
• Molecular Formula: C26H26N2OS2
• Molecular Weight: 446.64 g/mol
• Exact Mass: 446.15
• IUPAC Name: 1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one
• SMILES: CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCc2cccs2)cc1
• InChI: InChI=1S/C26H26N2OS2/c1-30-19-13-11-18(12-14-19)26-25-22(21-8-2-3-9-23(21)27-25)15-16-28(26)24(29)10-4-6-20-7-5-17-31-20/h2-3,5,7-9,11-14,17,26-27H,4,6,10,15-16H2,1H3/t26-/m0/s1
• InChIKey: SYGCDPOPYMMADT-SANMLTNESA-N
• XLogP: 6.45
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.64
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
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 1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one?

The IUPAC name of 1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one (CID 25446018) is 1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one.

What is the SMILES notation for 1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one?

The canonical SMILES for 1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one is CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCc2cccs2)cc1.

What is the InChIKey of 1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one?

The InChIKey is SYGCDPOPYMMADT-SANMLTNESA-N. The full InChI is InChI=1S/C26H26N2OS2/c1-30-19-13-11-18(12-14-19)26-25-22(21-8-2-3-9-23(21)27-25)15-16-28(26)24(29)10-4-6-20-7-5-17-31-20/h2-3,5,7-9,11-14,17,26-27H,4,6,10,15-16H2,1H3/t26-/m0/s1.

What are the key properties of 1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one?

1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 446.64 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 25446018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).