2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide

C23H26N2O4 — CID 54580641

IUPAC2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide
SMILESCCCCCN1C(=O)C(CC(=O)NC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C23H26N2O4/c1-3-4-7-12-25-18-9-6-5-8-17(18)23(22(25)27,14-21(26)24-2)16-10-11-19-20(13-16)29-15-28-19/h5-6,8-11,13H,3-4,7,12,14-15H2,1-2H3,(H,24,26)
InChIKeyVWJGXSKSABHBTI-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.37
Rot. Bonds7

About 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide

2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide (PubChem CID 54580641) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide
PubChem CID54580641
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide
SMILESCCCCCN1C(=O)C(CC(=O)NC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C23H26N2O4/c1-3-4-7-12-25-18-9-6-5-8-17(18)23(22(25)27,14-21(26)24-2)16-10-11-19-20(13-16)29-15-28-19/h5-6,8-11,13H,3-4,7,12,14-15H2,1-2H3,(H,24,26)
InChIKeyVWJGXSKSABHBTI-UHFFFAOYSA-N
XLogP3.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide (CID 54580641) is 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide is CCCCCN1C(=O)C(CC(=O)NC)(c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide?
The InChIKey is VWJGXSKSABHBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-3-4-7-12-25-18-9-6-5-8-17(18)23(22(25)27,14-21(26)24-2)16-10-11-19-20(13-16)29-15-28-19/h5-6,8-11,13H,3-4,7,12,14-15H2,1-2H3,(H,24,26).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide?
2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide has a molecular weight of 394.47 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]-N-methylacetamide is sourced from PubChem (CID 54580641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).