3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one

C20H21NO4 — CID 12004337

IUPAC3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one
SMILESCCCCCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C20H21NO4/c1-2-3-6-11-21-16-8-5-4-7-15(16)20(23,19(21)22)14-9-10-17-18(12-14)25-13-24-17/h4-5,7-10,12,23H,2-3,6,11,13H2,1H3
InChIKeyZQPDSCCBOSOKMP-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.19
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one

3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one (PubChem CID 12004337) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one
PubChem CID12004337
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one
SMILESCCCCCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C20H21NO4/c1-2-3-6-11-21-16-8-5-4-7-15(16)20(23,19(21)22)14-9-10-17-18(12-14)25-13-24-17/h4-5,7-10,12,23H,2-3,6,11,13H2,1H3
InChIKeyZQPDSCCBOSOKMP-UHFFFAOYSA-N
XLogP3.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one (CID 12004337) is 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one is CCCCCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one?
The InChIKey is ZQPDSCCBOSOKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-2-3-6-11-21-16-8-5-4-7-15(16)20(23,19(21)22)14-9-10-17-18(12-14)25-13-24-17/h4-5,7-10,12,23H,2-3,6,11,13H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one?
3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one has a molecular weight of 339.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-pentylindol-2-one is sourced from PubChem (CID 12004337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).