Methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate

C₂₇H₂₄ClN₃O₄ — CID 50759021

About Methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate

Methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (PubChem CID 50759021) has the molecular formula C₂₇H₂₄ClN₃O₄ and a molecular weight of 489.96 g/mol. Its IUPAC name is methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: Methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
• PubChem CID: 50759021
• Molecular Formula: C₂₇H₂₄ClN₃O₄
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.15
• IUPAC Name: methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1
• InChI: InChI=1S/C27H24ClN3O4/c1-34-18-10-7-16(8-11-18)25-24-19(21-15-17(28)9-12-23(21)29-24)13-14-31(25)27(33)30-22-6-4-3-5-20(22)26(32)35-2/h3-12,15,25,29H,13-14H2,1-2H3,(H,30,33)
• InChIKey: QKKLITDYULGDTP-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	5.80
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-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?

The IUPAC name of Methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (CID 50759021) is methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.

What is the SMILES notation for Methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?

The canonical SMILES for Methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.

What is the InChIKey of Methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?

The InChIKey is QKKLITDYULGDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c1-34-18-10-7-16(8-11-18)25-24-19(21-15-17(28)9-12-23(21)29-24)13-14-31(25)27(33)30-22-6-4-3-5-20(22)26(32)35-2/h3-12,15,25,29H,13-14H2,1-2H3,(H,30,33).

What are the key properties of Methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?

Methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate has a molecular weight of 489.96 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 50759021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50759021 — identifiers, structure, computed properties (public domain)

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