1-(5-chloro-1H-indol-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione

C₁₈H₁₃ClN₂O₂ — CID 11023806

About 1-(5-chloro-1H-indol-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione

1-(5-chloro-1H-indol-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione (PubChem CID 11023806) has the molecular formula C₁₈H₁₃ClN₂O₂ and a molecular weight of 324.77 g/mol. Its IUPAC name is 1-(5-chloro-1H-indol-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(5-chloro-1H-indol-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione
• PubChem CID: 11023806
• Molecular Formula: C₁₈H₁₃ClN₂O₂
• Molecular Weight: 324.77 g/mol
• Exact Mass: 324.07
• IUPAC Name: 1-(5-chloro-1H-indol-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione
• SMILES: O=C(C(=O)N1Cc2ccccc2C1)c1c[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/C18H13ClN2O2/c19-13-5-6-16-14(7-13)15(8-20-16)17(22)18(23)21-9-11-3-1-2-4-12(11)10-21/h1-8,20H,9-10H2
• InChIKey: AHRAODKHMRTYIL-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 53.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.77
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1H-indol-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione?

The IUPAC name of 1-(5-chloro-1H-indol-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione (CID 11023806) is 1-(5-chloro-1H-indol-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione.

What is the SMILES notation for 1-(5-chloro-1H-indol-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione?

The canonical SMILES for 1-(5-chloro-1H-indol-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione is O=C(C(=O)N1Cc2ccccc2C1)c1c[nH]c2ccc(Cl)cc12.

What is the InChIKey of 1-(5-chloro-1H-indol-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione?

The InChIKey is AHRAODKHMRTYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c19-13-5-6-16-14(7-13)15(8-20-16)17(22)18(23)21-9-11-3-1-2-4-12(11)10-21/h1-8,20H,9-10H2.

What are the key properties of 1-(5-chloro-1H-indol-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione?

1-(5-chloro-1H-indol-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione has a molecular weight of 324.77 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-1H-indol-3-yl)-2-(1,3-dihydroisoindol-2-yl)ethane-1,2-dione is sourced from PubChem (CID 11023806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11023806 — identifiers, structure, computed properties (public domain)

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