3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide

C36H43N3O2 — CID 4021675

About 3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide

3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide (PubChem CID 4021675) has the molecular formula C36H43N3O2 and a molecular weight of 549.76 g/mol. Its IUPAC name is 3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide.

Molecular Properties

• Compound Name: 3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide
• PubChem CID: 4021675
• Molecular Formula: C36H43N3O2
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.34
• IUPAC Name: 3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide
• SMILES: CCCCCCC(C)NC(=O)C(C(C)CC)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)[nH]c2ccccc12
• InChI: InChI=1S/C36H43N3O2/c1-5-7-8-10-17-25(4)37-35(40)33(24(3)6-2)39-34(27-20-13-14-21-28(27)36(39)41)31-29-22-15-16-23-30(29)38-32(31)26-18-11-9-12-19-26/h9,11-16,18-25,33-34,38H,5-8,10,17H2,1-4H3,(H,37,40)
• InChIKey: QGVKZJCSWRXBSK-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide?

The IUPAC name of 3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide (CID 4021675) is 3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide.

What is the SMILES notation for 3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide?

The canonical SMILES for 3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide is CCCCCCC(C)NC(=O)C(C(C)CC)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)[nH]c2ccccc12.

What is the InChIKey of 3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide?

The InChIKey is QGVKZJCSWRXBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O2/c1-5-7-8-10-17-25(4)37-35(40)33(24(3)6-2)39-34(27-20-13-14-21-28(27)36(39)41)31-29-22-15-16-23-30(29)38-32(31)26-18-11-9-12-19-26/h9,11-16,18-25,33-34,38H,5-8,10,17H2,1-4H3,(H,37,40).

What are the key properties of 3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide?

3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide has a molecular weight of 549.76 g/mol, XLogP of 8.27, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 4021675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).