[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone

C28H21N3O3S — CID 21022405

About [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone

[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (PubChem CID 21022405) has the molecular formula C28H21N3O3S and a molecular weight of 479.56 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.

Molecular Properties

• Compound Name: [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
• PubChem CID: 21022405
• Molecular Formula: C28H21N3O3S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.13
• IUPAC Name: [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
• SMILES: O=C(c1ccc(-c2ccccn2)s1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H21N3O3S/c32-28(25-11-10-24(35-25)21-7-3-4-13-29-21)31-14-12-19-18-5-1-2-6-20(18)30-26(19)27(31)17-8-9-22-23(15-17)34-16-33-22/h1-11,13,15,27,30H,12,14,16H2
• InChIKey: FDNMVQKNEZCOAR-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
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 [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?

The IUPAC name of [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (CID 21022405) is [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.

What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?

The canonical SMILES for [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is O=C(c1ccc(-c2ccccn2)s1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2.

What is the InChIKey of [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?

The InChIKey is FDNMVQKNEZCOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O3S/c32-28(25-11-10-24(35-25)21-7-3-4-13-29-21)31-14-12-19-18-5-1-2-6-20(18)30-26(19)27(31)17-8-9-22-23(15-17)34-16-33-22/h1-11,13,15,27,30H,12,14,16H2.

What are the key properties of [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?

[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone has a molecular weight of 479.56 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is sourced from PubChem (CID 21022405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).