3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid

C23H25NO5 — CID 54586499

IUPAC3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid
SMILESCCCCCN1C(=O)C(CCC(=O)O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C23H25NO5/c1-2-3-6-13-24-18-8-5-4-7-17(18)23(22(24)27,12-11-21(25)26)16-9-10-19-20(14-16)29-15-28-19/h4-5,7-10,14H,2-3,6,11-13,15H2,1H3,(H,25,26)
InChIKeyDOOGLNMQEADVFA-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.10
Rot. Bonds8

About 3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid

3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid (PubChem CID 54586499) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid
PubChem CID54586499
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid
SMILESCCCCCN1C(=O)C(CCC(=O)O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C23H25NO5/c1-2-3-6-13-24-18-8-5-4-7-17(18)23(22(24)27,12-11-21(25)26)16-9-10-19-20(14-16)29-15-28-19/h4-5,7-10,14H,2-3,6,11-13,15H2,1H3,(H,25,26)
InChIKeyDOOGLNMQEADVFA-UHFFFAOYSA-N
XLogP4.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid 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 3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid (CID 54586499) is 3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid is CCCCCN1C(=O)C(CCC(=O)O)(c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid?
The InChIKey is DOOGLNMQEADVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-2-3-6-13-24-18-8-5-4-7-17(18)23(22(24)27,12-11-21(25)26)16-9-10-19-20(14-16)29-15-28-19/h4-5,7-10,14H,2-3,6,11-13,15H2,1H3,(H,25,26).
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid?
3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid has a molecular weight of 395.46 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]propanoic acid is sourced from PubChem (CID 54586499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).