1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one

C23H22N2O2 — CID 42121851

About 1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one

1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one (PubChem CID 42121851) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one
• PubChem CID: 42121851
• Molecular Formula: C23H22N2O2
• Molecular Weight: 358.44 g/mol
• Exact Mass: 358.17
• IUPAC Name: 1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(OC)c(C)c1
• InChI: InChI=1S/C23H22N2O2/c1-4-7-21(26)25-13-12-18-17-8-5-6-9-19(17)24-22(18)23(25)16-10-11-20(27-3)15(2)14-16/h5-6,8-11,14,23-24H,12-13H2,1-3H3/t23-/m0/s1
• InChIKey: JBFWSJNVCXDGDR-QHCPKHFHSA-N
• XLogP: 3.98
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.44
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one?

The IUPAC name of 1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one (CID 42121851) is 1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one?

The canonical SMILES for 1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one is CC#CC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(OC)c(C)c1.

What is the InChIKey of 1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one?

The InChIKey is JBFWSJNVCXDGDR-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-4-7-21(26)25-13-12-18-17-8-5-6-9-19(17)24-22(18)23(25)16-10-11-20(27-3)15(2)14-16/h5-6,8-11,14,23-24H,12-13H2,1-3H3/t23-/m0/s1.

What are the key properties of 1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one?

1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one has a molecular weight of 358.44 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one is sourced from PubChem (CID 42121851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).