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

C26H21ClFN3O3 — CID 92745347

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

methyl 4-chloro-2-[[(1S)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (PubChem CID 92745347) has the molecular formula C26H21ClFN3O3 and a molecular weight of 477.92 g/mol. Its IUPAC name is methyl 4-chloro-2-[[(1S)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-chloro-2-[[(1S)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
• PubChem CID: 92745347
• Molecular Formula: C26H21ClFN3O3
• Molecular Weight: 477.92 g/mol
• Exact Mass: 477.13
• IUPAC Name: methyl 4-chloro-2-[[(1S)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccc(Cl)cc1NC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F
• InChI: InChI=1S/C26H21ClFN3O3/c1-34-25(32)19-11-10-15(27)14-22(19)30-26(33)31-13-12-17-16-6-3-5-9-21(16)29-23(17)24(31)18-7-2-4-8-20(18)28/h2-11,14,24,29H,12-13H2,1H3,(H,30,33)/t24-/m0/s1
• InChIKey: NQWUVWUYJSGWIJ-DEOSSOPVSA-N
• XLogP: 5.93
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.92
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-chloro-2-[[(1S)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (CID 92745347) is methyl 4-chloro-2-[[(1S)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.

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

The canonical SMILES for methyl 4-chloro-2-[[(1S)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)cc1NC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F.

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

The InChIKey is NQWUVWUYJSGWIJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21ClFN3O3/c1-34-25(32)19-11-10-15(27)14-22(19)30-26(33)31-13-12-17-16-6-3-5-9-21(16)29-23(17)24(31)18-7-2-4-8-20(18)28/h2-11,14,24,29H,12-13H2,1H3,(H,30,33)/t24-/m0/s1.

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

methyl 4-chloro-2-[[(1S)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate has a molecular weight of 477.92 g/mol, XLogP of 5.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloro-2-[[(1S)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 92745347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).