(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C25H22N2O — CID 40544446

About (4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 40544446) has the molecular formula C25H22N2O and a molecular weight of 366.46 g/mol. Its IUPAC name is (4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

• Compound Name: (4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 40544446
• Molecular Formula: C25H22N2O
• Molecular Weight: 366.46 g/mol
• Exact Mass: 366.17
• IUPAC Name: (4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• SMILES: Cc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2)cc1
• InChI: InChI=1S/C25H22N2O/c1-17-11-13-19(14-12-17)25(28)27-16-15-21-20-9-5-6-10-22(20)26-23(21)24(27)18-7-3-2-4-8-18/h2-14,24,26H,15-16H2,1H3/t24-/m1/s1
• InChIKey: AXJGAIRGRWPDND-XMMPIXPASA-N
• XLogP: 5.26
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.46
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The IUPAC name of (4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 40544446) is (4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

What is the SMILES notation for (4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The canonical SMILES for (4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is Cc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2)cc1.

What is the InChIKey of (4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The InChIKey is AXJGAIRGRWPDND-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22N2O/c1-17-11-13-19(14-12-17)25(28)27-16-15-21-20-9-5-6-10-22(20)26-23(21)24(27)18-7-3-2-4-8-18/h2-14,24,26H,15-16H2,1H3/t24-/m1/s1.

What are the key properties of (4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 366.46 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 40544446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).