2-(1,3-dioxoisoindol-2-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carbonitrile;2-(3-oxocyclopentyl)isoindole-1,3-dione

C33H24N4O5 — CID 161108130

About 2-(1,3-dioxoisoindol-2-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carbonitrile;2-(3-oxocyclopentyl)isoindole-1,3-dione

2-(1,3-dioxoisoindol-2-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carbonitrile;2-(3-oxocyclopentyl)isoindole-1,3-dione (PubChem CID 161108130) has the molecular formula C33H24N4O5 and a molecular weight of 556.58 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carbonitrile;2-(3-oxocyclopentyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carbonitrile;2-(3-oxocyclopentyl)isoindole-1,3-dione
• PubChem CID: 161108130
• Molecular Formula: C33H24N4O5
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.17
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carbonitrile;2-(3-oxocyclopentyl)isoindole-1,3-dione
• SMILES: N#Cc1ccc2[nH]c3c(c2c1)CC(N1C(=O)c2ccccc2C1=O)C3.O=C1CCC(N2C(=O)c3ccccc3C2=O)C1
• InChI: InChI=1S/C20H13N3O2.C13H11NO3/c21-10-11-5-6-17-15(7-11)16-8-12(9-18(16)22-17)23-19(24)13-3-1-2-4-14(13)20(23)25;15-9-6-5-8(7-9)14-12(16)10-3-1-2-4-11(10)13(14)17/h1-7,12,22H,8-9H2;1-4,8H,5-7H2
• InChIKey: UJIGTBHZDRERTK-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 131.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carbonitrile;2-(3-oxocyclopentyl)isoindole-1,3-dione?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carbonitrile;2-(3-oxocyclopentyl)isoindole-1,3-dione (CID 161108130) is 2-(1,3-dioxoisoindol-2-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carbonitrile;2-(3-oxocyclopentyl)isoindole-1,3-dione.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carbonitrile;2-(3-oxocyclopentyl)isoindole-1,3-dione?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carbonitrile;2-(3-oxocyclopentyl)isoindole-1,3-dione is N#Cc1ccc2[nH]c3c(c2c1)CC(N1C(=O)c2ccccc2C1=O)C3.O=C1CCC(N2C(=O)c3ccccc3C2=O)C1.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carbonitrile;2-(3-oxocyclopentyl)isoindole-1,3-dione?

The InChIKey is UJIGTBHZDRERTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2.C13H11NO3/c21-10-11-5-6-17-15(7-11)16-8-12(9-18(16)22-17)23-19(24)13-3-1-2-4-14(13)20(23)25;15-9-6-5-8(7-9)14-12(16)10-3-1-2-4-11(10)13(14)17/h1-7,12,22H,8-9H2;1-4,8H,5-7H2.

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carbonitrile;2-(3-oxocyclopentyl)isoindole-1,3-dione?

2-(1,3-dioxoisoindol-2-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carbonitrile;2-(3-oxocyclopentyl)isoindole-1,3-dione has a molecular weight of 556.58 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)-1,2,3,4-tetrahydrocyclopenta[b]indole-7-carbonitrile;2-(3-oxocyclopentyl)isoindole-1,3-dione is sourced from PubChem (CID 161108130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).