N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C25H20FN3O3 — CID 50759140

About N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 50759140) has the molecular formula C25H20FN3O3 and a molecular weight of 429.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 50759140
• Molecular Formula: C25H20FN3O3
• Molecular Weight: 429.45 g/mol
• Exact Mass: 429.15
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1
• InChI: InChI=1S/C25H20FN3O3/c26-16-7-5-15(6-8-16)24-23-19(18-3-1-2-4-20(18)28-23)11-12-29(24)25(30)27-17-9-10-21-22(13-17)32-14-31-21/h1-10,13,24,28H,11-12,14H2,(H,27,30)
• InChIKey: IISZBJYOQZHBAX-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.45
LogP ≤ 5	5.22
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 N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 50759140) is N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The InChIKey is IISZBJYOQZHBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3/c26-16-7-5-15(6-8-16)24-23-19(18-3-1-2-4-20(18)28-23)11-12-29(24)25(30)27-17-9-10-21-22(13-17)32-14-31-21/h1-10,13,24,28H,11-12,14H2,(H,27,30).

What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 50759140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).