1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C23H28N2O — CID 5115366

About 1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 5115366) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 5115366
• Molecular Formula: C23H28N2O
• Molecular Weight: 348.49 g/mol
• Exact Mass: 348.22
• IUPAC Name: 1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: COc1cc(C)c(C2NCCc3c2[nH]c2ccc(C)cc32)cc1C(C)C
• InChI: InChI=1S/C23H28N2O/c1-13(2)17-12-18(15(4)11-21(17)26-5)22-23-16(8-9-24-22)19-10-14(3)6-7-20(19)25-23/h6-7,10-13,22,24-25H,8-9H2,1-5H3
• InChIKey: VWRFEJGHINFBQY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 37.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.49
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
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-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of 1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 5115366) is 1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for 1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for 1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1cc(C)c(C2NCCc3c2[nH]c2ccc(C)cc32)cc1C(C)C.

What is the InChIKey of 1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is VWRFEJGHINFBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-13(2)17-12-18(15(4)11-21(17)26-5)22-23-16(8-9-24-22)19-10-14(3)6-7-20(19)25-23/h6-7,10-13,22,24-25H,8-9H2,1-5H3.

What are the key properties of 1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 348.49 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 5115366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).