N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide

C20H16ClF4N3O — CID 23113753

About N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide

N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide (PubChem CID 23113753) has the molecular formula C20H16ClF4N3O and a molecular weight of 425.81 g/mol. Its IUPAC name is N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
• PubChem CID: 23113753
• Molecular Formula: C20H16ClF4N3O
• Molecular Weight: 425.81 g/mol
• Exact Mass: 425.09
• IUPAC Name: N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
• SMILES: O=C(Nc1cc(F)cc(Cl)c1)N1CCCc2c([nH]c3ccccc23)C1C(F)(F)F
• InChI: InChI=1S/C20H16ClF4N3O/c21-11-8-12(22)10-13(9-11)26-19(29)28-7-3-5-15-14-4-1-2-6-16(14)27-17(15)18(28)20(23,24)25/h1-2,4,6,8-10,18,27H,3,5,7H2,(H,26,29)
• InChIKey: SCENHXOYMHWGEV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.81
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide?

The IUPAC name of N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide (CID 23113753) is N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide.

What is the SMILES notation for N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide?

The canonical SMILES for N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide is O=C(Nc1cc(F)cc(Cl)c1)N1CCCc2c([nH]c3ccccc23)C1C(F)(F)F.

What is the InChIKey of N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide?

The InChIKey is SCENHXOYMHWGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N3O/c21-11-8-12(22)10-13(9-11)26-19(29)28-7-3-5-15-14-4-1-2-6-16(14)27-17(15)18(28)20(23,24)25/h1-2,4,6,8-10,18,27H,3,5,7H2,(H,26,29).

What are the key properties of N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide?

N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide has a molecular weight of 425.81 g/mol, XLogP of 6.04, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-5-fluorophenyl)-1-(trifluoromethyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 23113753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).