1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione

C25H19ClN2O2 — CID 45168771

About 1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione

1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione (PubChem CID 45168771) has the molecular formula C25H19ClN2O2 and a molecular weight of 414.89 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione
• PubChem CID: 45168771
• Molecular Formula: C25H19ClN2O2
• Molecular Weight: 414.89 g/mol
• Exact Mass: 414.11
• IUPAC Name: 1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione
• SMILES: O=C(C(=O)N1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1)c1ccccc1
• InChI: InChI=1S/C25H19ClN2O2/c26-18-10-6-9-17(15-18)23-22-20(19-11-4-5-12-21(19)27-22)13-14-28(23)25(30)24(29)16-7-2-1-3-8-16/h1-12,15,23,27H,13-14H2
• InChIKey: ALACVSBEXUHBHN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 53.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.89
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione?

The IUPAC name of 1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione (CID 45168771) is 1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione.

What is the SMILES notation for 1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione?

The canonical SMILES for 1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione is O=C(C(=O)N1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1)c1ccccc1.

What is the InChIKey of 1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione?

The InChIKey is ALACVSBEXUHBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O2/c26-18-10-6-9-17(15-18)23-22-20(19-11-4-5-12-21(19)27-22)13-14-28(23)25(30)24(29)16-7-2-1-3-8-16/h1-12,15,23,27H,13-14H2.

What are the key properties of 1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione?

1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione has a molecular weight of 414.89 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 45168771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).