2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide

C29H31N3O2 — CID 23544256

About 2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide

2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide (PubChem CID 23544256) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

• Compound Name: 2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide
• PubChem CID: 23544256
• Molecular Formula: C29H31N3O2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.24
• IUPAC Name: 2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide
• SMILES: O=C(NCCCCc1ccccc1)c1ccccc1CN1CCc2[nH]c3ccc(O)cc3c2C1
• InChI: InChI=1S/C29H31N3O2/c33-23-13-14-27-25(18-23)26-20-32(17-15-28(26)31-27)19-22-11-4-5-12-24(22)29(34)30-16-7-6-10-21-8-2-1-3-9-21/h1-5,8-9,11-14,18,31,33H,6-7,10,15-17,19-20H2,(H,30,34)
• InChIKey: YRLTUHHIGVQHCT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 68.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
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 2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide?

The IUPAC name of 2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide (CID 23544256) is 2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide.

What is the SMILES notation for 2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide?

The canonical SMILES for 2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide is O=C(NCCCCc1ccccc1)c1ccccc1CN1CCc2[nH]c3ccc(O)cc3c2C1.

What is the InChIKey of 2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide?

The InChIKey is YRLTUHHIGVQHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c33-23-13-14-27-25(18-23)26-20-32(17-15-28(26)31-27)19-22-11-4-5-12-24(22)29(34)30-16-7-6-10-21-8-2-1-3-9-21/h1-5,8-9,11-14,18,31,33H,6-7,10,15-17,19-20H2,(H,30,34).

What are the key properties of 2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide?

2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide has a molecular weight of 453.59 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 23544256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).