methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate

C27H25N3O4 — CID 50759073

About methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate

methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (PubChem CID 50759073) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
• PubChem CID: 50759073
• Molecular Formula: C27H25N3O4
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.18
• IUPAC Name: methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)cc1
• InChI: InChI=1S/C27H25N3O4/c1-33-18-13-11-17(12-14-18)25-24-20(19-7-3-5-9-22(19)28-24)15-16-30(25)27(32)29-23-10-6-4-8-21(23)26(31)34-2/h3-14,25,28H,15-16H2,1-2H3,(H,29,32)
• InChIKey: CJXJHTPLHNFXFQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (CID 50759073) is methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(OC)cc1.

What is the InChIKey of methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?

The InChIKey is CJXJHTPLHNFXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-33-18-13-11-17(12-14-18)25-24-20(19-7-3-5-9-22(19)28-24)15-16-30(25)27(32)29-23-10-6-4-8-21(23)26(31)34-2/h3-14,25,28H,15-16H2,1-2H3,(H,29,32).

What are the key properties of methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?

methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate has a molecular weight of 455.51 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 50759073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).