2-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]isoindole-1,3-dione;hydrochloride

C29H28ClF2N3O2 — CID 45260596

About 2-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]isoindole-1,3-dione;hydrochloride

2-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]isoindole-1,3-dione;hydrochloride (PubChem CID 45260596) has the molecular formula C29H28ClF2N3O2 and a molecular weight of 524.01 g/mol. Its IUPAC name is 2-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]isoindole-1,3-dione;hydrochloride
• PubChem CID: 45260596
• Molecular Formula: C29H28ClF2N3O2
• Molecular Weight: 524.01 g/mol
• Exact Mass: 523.18
• IUPAC Name: 2-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]isoindole-1,3-dione;hydrochloride
• SMILES: Cl.O=C1c2ccccc2C(=O)N1CCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1
• InChI: InChI=1S/C29H27F2N3O2.ClH/c30-19-7-10-21(11-8-19)34-26-12-9-20(31)17-24(26)25-18-32(16-13-27(25)34)14-3-4-15-33-28(35)22-5-1-2-6-23(22)29(33)36;/h1-2,5-12,17,25,27H,3-4,13-16,18H2;1H/t25?,27-;/m1./s1
• InChIKey: QEABICMXNNGFRQ-IMFLJNHTSA-N
• XLogP: 5.77
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.01
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]isoindole-1,3-dione;hydrochloride?

The IUPAC name of 2-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]isoindole-1,3-dione;hydrochloride (CID 45260596) is 2-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]isoindole-1,3-dione;hydrochloride.

What is the SMILES notation for 2-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]isoindole-1,3-dione;hydrochloride?

The canonical SMILES for 2-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]isoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1CCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.

What is the InChIKey of 2-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]isoindole-1,3-dione;hydrochloride?

The InChIKey is QEABICMXNNGFRQ-IMFLJNHTSA-N. The full InChI is InChI=1S/C29H27F2N3O2.ClH/c30-19-7-10-21(11-8-19)34-26-12-9-20(31)17-24(26)25-18-32(16-13-27(25)34)14-3-4-15-33-28(35)22-5-1-2-6-23(22)29(33)36;/h1-2,5-12,17,25,27H,3-4,13-16,18H2;1H/t25?,27-;/m1./s1.

What are the key properties of 2-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]isoindole-1,3-dione;hydrochloride?

2-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 524.01 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 45260596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).