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

C27H26N2O3 — CID 92730536

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

[(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 92730536) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is [(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
• PubChem CID: 92730536
• Molecular Formula: C27H26N2O3
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.19
• IUPAC Name: [(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
• SMILES: CCOc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(OC)cc2)c1
• InChI: InChI=1S/C27H26N2O3/c1-3-32-21-8-6-7-19(17-21)26-25-23(22-9-4-5-10-24(22)28-25)15-16-29(26)27(30)18-11-13-20(31-2)14-12-18/h4-14,17,26,28H,3,15-16H2,1-2H3/t26-/m0/s1
• InChIKey: ZDQMNLBFIRUBDK-SANMLTNESA-N
• XLogP: 5.36
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	5.36
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-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone?

The IUPAC name of [(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone (CID 92730536) is [(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone.

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

The canonical SMILES for [(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone is CCOc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(OC)cc2)c1.

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

The InChIKey is ZDQMNLBFIRUBDK-SANMLTNESA-N. The full InChI is InChI=1S/C27H26N2O3/c1-3-32-21-8-6-7-19(17-21)26-25-23(22-9-4-5-10-24(22)28-25)15-16-29(26)27(30)18-11-13-20(31-2)14-12-18/h4-14,17,26,28H,3,15-16H2,1-2H3/t26-/m0/s1.

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

[(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 426.52 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 92730536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).