N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide

C36H49N3O2 — CID 4002697

About N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide

N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide (PubChem CID 4002697) has the molecular formula C36H49N3O2 and a molecular weight of 555.81 g/mol. Its IUPAC name is N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide
• PubChem CID: 4002697
• Molecular Formula: C36H49N3O2
• Molecular Weight: 555.81 g/mol
• Exact Mass: 555.38
• IUPAC Name: N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide
• SMILES: CCC(C)C(C(=O)NC1CCCCCCCCCCC1)N1C(=O)c2ccccc2C1c1c(C)n(C)c2ccccc12
• InChI: InChI=1S/C36H49N3O2/c1-5-25(2)33(35(40)37-27-19-13-11-9-7-6-8-10-12-14-20-27)39-34(28-21-15-16-22-29(28)36(39)41)32-26(3)38(4)31-24-18-17-23-30(31)32/h15-18,21-25,27,33-34H,5-14,19-20H2,1-4H3,(H,37,40)
• InChIKey: RGMDXNSYHQTUEH-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.81
LogP ≤ 5	8.24
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 N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide?

The IUPAC name of N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide (CID 4002697) is N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide.

What is the SMILES notation for N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide?

The canonical SMILES for N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide is CCC(C)C(C(=O)NC1CCCCCCCCCCC1)N1C(=O)c2ccccc2C1c1c(C)n(C)c2ccccc12.

What is the InChIKey of N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide?

The InChIKey is RGMDXNSYHQTUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O2/c1-5-25(2)33(35(40)37-27-19-13-11-9-7-6-8-10-12-14-20-27)39-34(28-21-15-16-22-29(28)36(39)41)32-26(3)38(4)31-24-18-17-23-30(31)32/h15-18,21-25,27,33-34H,5-14,19-20H2,1-4H3,(H,37,40).

What are the key properties of N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide?

N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide has a molecular weight of 555.81 g/mol, XLogP of 8.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclododecyl-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanamide is sourced from PubChem (CID 4002697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).