1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one

C22H24N2O2 — CID 92730443

About 1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one

1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one (PubChem CID 92730443) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
• PubChem CID: 92730443
• Molecular Formula: C22H24N2O2
• Molecular Weight: 348.45 g/mol
• Exact Mass: 348.18
• IUPAC Name: 1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
• SMILES: CCCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C22H24N2O2/c1-3-6-20(25)24-14-13-18-17-7-4-5-8-19(17)23-21(18)22(24)15-9-11-16(26-2)12-10-15/h4-5,7-12,22-23H,3,6,13-14H2,1-2H3/t22-/m1/s1
• InChIKey: YUKLURDTBQUOIO-JOCHJYFZSA-N
• XLogP: 4.45
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.45
LogP ≤ 5	4.45
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 1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?

The IUPAC name of 1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one (CID 92730443) is 1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one.

What is the SMILES notation for 1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?

The canonical SMILES for 1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one is CCCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(OC)cc1.

What is the InChIKey of 1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?

The InChIKey is YUKLURDTBQUOIO-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-3-6-20(25)24-14-13-18-17-7-4-5-8-19(17)23-21(18)22(24)15-9-11-16(26-2)12-10-15/h4-5,7-12,22-23H,3,6,13-14H2,1-2H3/t22-/m1/s1.

What are the key properties of 1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?

1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one has a molecular weight of 348.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one is sourced from PubChem (CID 92730443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).