3-[6-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]hexyl]imidazolidine-2,4-dione;hydrochloride

C26H31ClF2N4O2 — CID 45260358

About 3-[6-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]hexyl]imidazolidine-2,4-dione;hydrochloride

3-[6-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]hexyl]imidazolidine-2,4-dione;hydrochloride (PubChem CID 45260358) has the molecular formula C26H31ClF2N4O2 and a molecular weight of 505.01 g/mol. Its IUPAC name is 3-[6-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]hexyl]imidazolidine-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[6-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]hexyl]imidazolidine-2,4-dione;hydrochloride
• PubChem CID: 45260358
• Molecular Formula: C26H31ClF2N4O2
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.21
• IUPAC Name: 3-[6-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]hexyl]imidazolidine-2,4-dione;hydrochloride
• SMILES: Cl.O=C1CNC(=O)N1CCCCCCN1CCC2c3cc(F)ccc3N(c3ccc(F)cc3)C2C1
• InChI: InChI=1S/C26H30F2N4O2.ClH/c27-18-5-8-20(9-6-18)32-23-10-7-19(28)15-22(23)21-11-14-30(17-24(21)32)12-3-1-2-4-13-31-25(33)16-29-26(31)34;/h5-10,15,21,24H,1-4,11-14,16-17H2,(H,29,34);1H
• InChIKey: LHJGMBPSLULHJD-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]hexyl]imidazolidine-2,4-dione;hydrochloride?

The IUPAC name of 3-[6-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]hexyl]imidazolidine-2,4-dione;hydrochloride (CID 45260358) is 3-[6-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]hexyl]imidazolidine-2,4-dione;hydrochloride.

What is the SMILES notation for 3-[6-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]hexyl]imidazolidine-2,4-dione;hydrochloride?

The canonical SMILES for 3-[6-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]hexyl]imidazolidine-2,4-dione;hydrochloride is Cl.O=C1CNC(=O)N1CCCCCCN1CCC2c3cc(F)ccc3N(c3ccc(F)cc3)C2C1.

What is the InChIKey of 3-[6-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]hexyl]imidazolidine-2,4-dione;hydrochloride?

The InChIKey is LHJGMBPSLULHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O2.ClH/c27-18-5-8-20(9-6-18)32-23-10-7-19(28)15-22(23)21-11-14-30(17-24(21)32)12-3-1-2-4-13-31-25(33)16-29-26(31)34;/h5-10,15,21,24H,1-4,11-14,16-17H2,(H,29,34);1H.

What are the key properties of 3-[6-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]hexyl]imidazolidine-2,4-dione;hydrochloride?

3-[6-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]hexyl]imidazolidine-2,4-dione;hydrochloride has a molecular weight of 505.01 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]hexyl]imidazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 45260358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).