methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate

C23H25NO5 — CID 12003986

IUPACmethyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate
SMILESCCCCCN1C(=O)C(CC(=O)OC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C23H25NO5/c1-3-4-7-12-24-18-9-6-5-8-17(18)23(22(24)26,14-21(25)27-2)16-10-11-19-20(13-16)29-15-28-19/h5-6,8-11,13H,3-4,7,12,14-15H2,1-2H3
InChIKeyBDOHZQWERPJXOY-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.80
Rot. Bonds7

About methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate

methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate (PubChem CID 12003986) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate
PubChem CID12003986
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namemethyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate
SMILESCCCCCN1C(=O)C(CC(=O)OC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C23H25NO5/c1-3-4-7-12-24-18-9-6-5-8-17(18)23(22(24)26,14-21(25)27-2)16-10-11-19-20(13-16)29-15-28-19/h5-6,8-11,13H,3-4,7,12,14-15H2,1-2H3
InChIKeyBDOHZQWERPJXOY-UHFFFAOYSA-N
XLogP3.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate 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 methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate?
The IUPAC name of methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate (CID 12003986) is methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate?
The canonical SMILES for methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate is CCCCCN1C(=O)C(CC(=O)OC)(c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate?
The InChIKey is BDOHZQWERPJXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-3-4-7-12-24-18-9-6-5-8-17(18)23(22(24)26,14-21(25)27-2)16-10-11-19-20(13-16)29-15-28-19/h5-6,8-11,13H,3-4,7,12,14-15H2,1-2H3.
What are the key properties of methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate?
methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate has a molecular weight of 395.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetate is sourced from PubChem (CID 12003986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).