methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate

C25H28N2O3 — CID 126738731

About methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate

methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate (PubChem CID 126738731) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate.

Molecular Properties

• Compound Name: methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate
• PubChem CID: 126738731
• Molecular Formula: C25H28N2O3
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.21
• IUPAC Name: methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate
• SMILES: CCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C25H28N2O3/c1-3-4-5-10-22(28)27-16-15-20-19-8-6-7-9-21(19)26-23(20)24(27)17-11-13-18(14-12-17)25(29)30-2/h6-9,11-14,24,26H,3-5,10,15-16H2,1-2H3
• InChIKey: JWDSIKGOTCZWLT-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate?

The IUPAC name of methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate (CID 126738731) is methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate.

What is the SMILES notation for methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate?

The canonical SMILES for methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate is CCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate?

The InChIKey is JWDSIKGOTCZWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-3-4-5-10-22(28)27-16-15-20-19-8-6-7-9-21(19)26-23(20)24(27)17-11-13-18(14-12-17)25(29)30-2/h6-9,11-14,24,26H,3-5,10,15-16H2,1-2H3.

What are the key properties of methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate?

methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate has a molecular weight of 404.51 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate is sourced from PubChem (CID 126738731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).