2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one

C31H34N2O2 — CID 5196931

About 2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one

2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one (PubChem CID 5196931) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
• PubChem CID: 5196931
• Molecular Formula: C31H34N2O2
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.26
• IUPAC Name: 2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
• SMILES: CCCCOCCCN1C(=O)c2ccccc2C1c1c(-c2ccc(C)cc2)n(C)c2ccccc12
• InChI: InChI=1S/C31H34N2O2/c1-4-5-20-35-21-10-19-33-30(24-11-6-7-12-25(24)31(33)34)28-26-13-8-9-14-27(26)32(3)29(28)23-17-15-22(2)16-18-23/h6-9,11-18,30H,4-5,10,19-21H2,1-3H3
• InChIKey: JXUGNLLPILBRHS-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 34.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?

The IUPAC name of 2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one (CID 5196931) is 2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one.

What is the SMILES notation for 2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?

The canonical SMILES for 2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one is CCCCOCCCN1C(=O)c2ccccc2C1c1c(-c2ccc(C)cc2)n(C)c2ccccc12.

What is the InChIKey of 2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?

The InChIKey is JXUGNLLPILBRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2/c1-4-5-20-35-21-10-19-33-30(24-11-6-7-12-25(24)31(33)34)28-26-13-8-9-14-27(26)32(3)29(28)23-17-15-22(2)16-18-23/h6-9,11-18,30H,4-5,10,19-21H2,1-3H3.

What are the key properties of 2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?

2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one has a molecular weight of 466.63 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 5196931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).