[(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone

C24H22N2O2S — CID 1249858

About [(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone

[(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone (PubChem CID 1249858) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is [(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

• Compound Name: [(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone
• PubChem CID: 1249858
• Molecular Formula: C24H22N2O2S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.14
• IUPAC Name: [(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone
• SMILES: CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccs2)cc1
• InChI: InChI=1S/C24H22N2O2S/c1-2-28-17-11-9-16(10-12-17)23-22-19(18-6-3-4-7-20(18)25-22)13-14-26(23)24(27)21-8-5-15-29-21/h3-12,15,23,25H,2,13-14H2,1H3/t23-/m0/s1
• InChIKey: JTWPHVBXINDCLN-QHCPKHFHSA-N
• XLogP: 5.42
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	5.42
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 [(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone?

The IUPAC name of [(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone (CID 1249858) is [(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone.

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

The canonical SMILES for [(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone is CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccs2)cc1.

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

The InChIKey is JTWPHVBXINDCLN-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-2-28-17-11-9-16(10-12-17)23-22-19(18-6-3-4-7-20(18)25-22)13-14-26(23)24(27)21-8-5-15-29-21/h3-12,15,23,25H,2,13-14H2,1H3/t23-/m0/s1.

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

[(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 402.52 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 1249858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).