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

C26H22FN3O2S — CID 10298201

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

1-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide (PubChem CID 10298201) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
• PubChem CID: 10298201
• Molecular Formula: C26H22FN3O2S
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.14
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
• SMILES: Fc1ccccc1CNC(=S)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H22FN3O2S/c27-20-7-3-1-5-17(20)14-28-26(33)30-12-11-19-18-6-2-4-8-21(18)29-24(19)25(30)16-9-10-22-23(13-16)32-15-31-22/h1-10,13,25,29H,11-12,14-15H2,(H,28,33)
• InChIKey: DJSLPVWDQVXUQC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 49.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide (CID 10298201) is 1-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide is Fc1ccccc1CNC(=S)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2.

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

The InChIKey is DJSLPVWDQVXUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c27-20-7-3-1-5-17(20)14-28-26(33)30-12-11-19-18-6-2-4-8-21(18)29-24(19)25(30)16-9-10-22-23(13-16)32-15-31-22/h1-10,13,25,29H,11-12,14-15H2,(H,28,33).

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

1-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide has a molecular weight of 459.55 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide is sourced from PubChem (CID 10298201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).