2-[4-[3-(6-chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione

C29H21ClFN3O2 — CID 18729481

About 2-[4-[3-(6-chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione

2-[4-[3-(6-chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione (PubChem CID 18729481) has the molecular formula C29H21ClFN3O2 and a molecular weight of 497.96 g/mol. Its IUPAC name is 2-[4-[3-(6-chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[3-(6-chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione
• PubChem CID: 18729481
• Molecular Formula: C29H21ClFN3O2
• Molecular Weight: 497.96 g/mol
• Exact Mass: 497.13
• IUPAC Name: 2-[4-[3-(6-chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCCCn1cc(-c2ccc3cc(Cl)ccc3n2)c2ccc(F)cc21
• InChI: InChI=1S/C29H21ClFN3O2/c30-19-8-12-25-18(15-19)7-11-26(32-25)24-17-33(27-16-20(31)9-10-21(24)27)13-3-4-14-34-28(35)22-5-1-2-6-23(22)29(34)36/h1-2,5-12,15-17H,3-4,13-14H2
• InChIKey: XWTFQJMTNKQOHZ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.96
LogP ≤ 5	6.73
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-[3-(6-chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[3-(6-chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione (CID 18729481) is 2-[4-[3-(6-chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[3-(6-chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[3-(6-chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCn1cc(-c2ccc3cc(Cl)ccc3n2)c2ccc(F)cc21.

What is the InChIKey of 2-[4-[3-(6-chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione?

The InChIKey is XWTFQJMTNKQOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN3O2/c30-19-8-12-25-18(15-19)7-11-26(32-25)24-17-33(27-16-20(31)9-10-21(24)27)13-3-4-14-34-28(35)22-5-1-2-6-23(22)29(34)36/h1-2,5-12,15-17H,3-4,13-14H2.

What are the key properties of 2-[4-[3-(6-chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione?

2-[4-[3-(6-chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 497.96 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(6-chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 18729481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).