1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one

C20H15F2N3O — CID 156644945

About 1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one

1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one (PubChem CID 156644945) has the molecular formula C20H15F2N3O and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
• PubChem CID: 156644945
• Molecular Formula: C20H15F2N3O
• Molecular Weight: 351.36 g/mol
• Exact Mass: 351.12
• IUPAC Name: 1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
• SMILES: C#CC(=O)N1CCc2c([nH]c3c(F)cc(F)cc23)C1c1ccc(N)cc1
• InChI: InChI=1S/C20H15F2N3O/c1-2-17(26)25-8-7-14-15-9-12(21)10-16(22)18(15)24-19(14)20(25)11-3-5-13(23)6-4-11/h1,3-6,9-10,20,24H,7-8,23H2
• InChIKey: DBWKMAIWCIWWBT-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 62.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.36
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?

The IUPAC name of 1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one (CID 156644945) is 1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one.

What is the SMILES notation for 1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?

The canonical SMILES for 1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one is C#CC(=O)N1CCc2c([nH]c3c(F)cc(F)cc23)C1c1ccc(N)cc1.

What is the InChIKey of 1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?

The InChIKey is DBWKMAIWCIWWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O/c1-2-17(26)25-8-7-14-15-9-12(21)10-16(22)18(15)24-19(14)20(25)11-3-5-13(23)6-4-11/h1,3-6,9-10,20,24H,7-8,23H2.

What are the key properties of 1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?

1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one has a molecular weight of 351.36 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 156644945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).