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

C27H25N3O4 — CID 50759104

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

methyl 3-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (PubChem CID 50759104) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl 3-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
• PubChem CID: 50759104
• Molecular Formula: C27H25N3O4
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.18
• IUPAC Name: methyl 3-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
• SMILES: COC(=O)c1cccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(OC)cc2)c1
• InChI: InChI=1S/C27H25N3O4/c1-33-20-12-10-17(11-13-20)25-24-22(21-8-3-4-9-23(21)29-24)14-15-30(25)27(32)28-19-7-5-6-18(16-19)26(31)34-2/h3-13,16,25,29H,14-15H2,1-2H3,(H,28,32)
• InChIKey: COOHAFDGHATFCV-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 3-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?

The IUPAC name of methyl 3-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (CID 50759104) is methyl 3-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.

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

The canonical SMILES for methyl 3-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(OC)cc2)c1.

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

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

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

methyl 3-[[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 3-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 50759104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).