methyl 3-[[6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]thiophene-2-carboxylate

C26H25N3O4S — CID 20876928

About methyl 3-[[6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 20876928) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is methyl 3-[[6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]thiophene-2-carboxylate
• PubChem CID: 20876928
• Molecular Formula: C26H25N3O4S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.16
• IUPAC Name: methyl 3-[[6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sccc1NC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(C)cc1
• InChI: InChI=1S/C26H25N3O4S/c1-15-4-6-16(7-5-15)23-22-18(19-14-17(32-2)8-9-20(19)27-22)10-12-29(23)26(31)28-21-11-13-34-24(21)25(30)33-3/h4-9,11,13-14,23,27H,10,12H2,1-3H3,(H,28,31)
• InChIKey: ZTXAQTUEIJEAPF-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[[6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]thiophene-2-carboxylate (CID 20876928) is methyl 3-[[6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[[6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[[6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(C)cc1.

What is the InChIKey of methyl 3-[[6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]thiophene-2-carboxylate?

The InChIKey is ZTXAQTUEIJEAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-15-4-6-16(7-5-15)23-22-18(19-14-17(32-2)8-9-20(19)27-22)10-12-29(23)26(31)28-21-11-13-34-24(21)25(30)33-3/h4-9,11,13-14,23,27H,10,12H2,1-3H3,(H,28,31).

What are the key properties of methyl 3-[[6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]thiophene-2-carboxylate?

methyl 3-[[6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 20876928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).