N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide

C31H33N3O2 — CID 3602254

About N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide

N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide (PubChem CID 3602254) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide
• PubChem CID: 3602254
• Molecular Formula: C31H33N3O2
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.26
• IUPAC Name: N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide
• SMILES: Cc1ccc(-c2c(C3c4ccccc4C(=O)N3CC(=O)NCCC(C)C)c3ccccc3n2C)cc1
• InChI: InChI=1S/C31H33N3O2/c1-20(2)17-18-32-27(35)19-34-30(23-9-5-6-10-24(23)31(34)36)28-25-11-7-8-12-26(25)33(4)29(28)22-15-13-21(3)14-16-22/h5-16,20,30H,17-19H2,1-4H3,(H,32,35)
• InChIKey: CHJXFHLUIGHNRQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide?

The IUPAC name of N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide (CID 3602254) is N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide.

What is the SMILES notation for N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide?

The canonical SMILES for N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide is Cc1ccc(-c2c(C3c4ccccc4C(=O)N3CC(=O)NCCC(C)C)c3ccccc3n2C)cc1.

What is the InChIKey of N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide?

The InChIKey is CHJXFHLUIGHNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-20(2)17-18-32-27(35)19-34-30(23-9-5-6-10-24(23)31(34)36)28-25-11-7-8-12-26(25)33(4)29(28)22-15-13-21(3)14-16-22/h5-16,20,30H,17-19H2,1-4H3,(H,32,35).

What are the key properties of N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide?

N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide has a molecular weight of 479.62 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbutyl)-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide is sourced from PubChem (CID 3602254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).