2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide

C34H39N3O2 — CID 5184957

About 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide

2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide (PubChem CID 5184957) has the molecular formula C34H39N3O2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide.

Molecular Properties

• Compound Name: 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide
• PubChem CID: 5184957
• Molecular Formula: C34H39N3O2
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.30
• IUPAC Name: 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide
• SMILES: CCC(C)C(C(=O)NC(C)CCc1ccccc1)N1C(=O)c2ccccc2C1c1c(C)n(C)c2ccccc12
• InChI: InChI=1S/C34H39N3O2/c1-6-22(2)31(33(38)35-23(3)20-21-25-14-8-7-9-15-25)37-32(26-16-10-11-17-27(26)34(37)39)30-24(4)36(5)29-19-13-12-18-28(29)30/h7-19,22-23,31-32H,6,20-21H2,1-5H3,(H,35,38)
• InChIKey: GKCXPEXIJRZFFH-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide?

The IUPAC name of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide (CID 5184957) is 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide.

What is the SMILES notation for 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide?

The canonical SMILES for 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide is CCC(C)C(C(=O)NC(C)CCc1ccccc1)N1C(=O)c2ccccc2C1c1c(C)n(C)c2ccccc12.

What is the InChIKey of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide?

The InChIKey is GKCXPEXIJRZFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O2/c1-6-22(2)31(33(38)35-23(3)20-21-25-14-8-7-9-15-25)37-32(26-16-10-11-17-27(26)34(37)39)30-24(4)36(5)29-19-13-12-18-28(29)30/h7-19,22-23,31-32H,6,20-21H2,1-5H3,(H,35,38).

What are the key properties of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide?

2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide has a molecular weight of 521.71 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methyl-N-(4-phenylbutan-2-yl)pentanamide is sourced from PubChem (CID 5184957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).