4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide

C25H33N3O5S — CID 133219151

About 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide (PubChem CID 133219151) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide.

Molecular Properties

• Compound Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide
• PubChem CID: 133219151
• Molecular Formula: C25H33N3O5S
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.21
• IUPAC Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide
• SMILES: CC1Cc2ccccc2N1CCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C25H33N3O5S/c1-19-17-20-7-3-4-8-22(20)27(19)13-6-12-26-25(29)9-5-14-28(34(2,30)31)21-10-11-23-24(18-21)33-16-15-32-23/h3-4,7-8,10-11,18-19H,5-6,9,12-17H2,1-2H3,(H,26,29)
• InChIKey: WJXUCFZVBQXEOZ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide?

The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide (CID 133219151) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide.

What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide?

The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide is CC1Cc2ccccc2N1CCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide?

The InChIKey is WJXUCFZVBQXEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-19-17-20-7-3-4-8-22(20)27(19)13-6-12-26-25(29)9-5-14-28(34(2,30)31)21-10-11-23-24(18-21)33-16-15-32-23/h3-4,7-8,10-11,18-19H,5-6,9,12-17H2,1-2H3,(H,26,29).

What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide?

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide has a molecular weight of 487.62 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide is sourced from PubChem (CID 133219151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).