3-(1,3-benzodioxol-5-yl)-1-hexyl-3-hydroxyindol-2-one

C21H23NO4 — CID 12004359

IUPAC3-(1,3-benzodioxol-5-yl)-1-hexyl-3-hydroxyindol-2-one
SMILESCCCCCCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C21H23NO4/c1-2-3-4-7-12-22-17-9-6-5-8-16(17)21(24,20(22)23)15-10-11-18-19(13-15)26-14-25-18/h5-6,8-11,13,24H,2-4,7,12,14H2,1H3
InChIKeyROAYQAUKQQECRN-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.58
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-1-hexyl-3-hydroxyindol-2-one

3-(1,3-benzodioxol-5-yl)-1-hexyl-3-hydroxyindol-2-one (PubChem CID 12004359) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-hexyl-3-hydroxyindol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-hexyl-3-hydroxyindol-2-one
PubChem CID12004359
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-hexyl-3-hydroxyindol-2-one
SMILESCCCCCCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C21H23NO4/c1-2-3-4-7-12-22-17-9-6-5-8-16(17)21(24,20(22)23)15-10-11-18-19(13-15)26-14-25-18/h5-6,8-11,13,24H,2-4,7,12,14H2,1H3
InChIKeyROAYQAUKQQECRN-UHFFFAOYSA-N
XLogP3.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.58
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)-1-hexyl-3-hydroxyindol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-hexyl-3-hydroxyindol-2-one (CID 12004359) is 3-(1,3-benzodioxol-5-yl)-1-hexyl-3-hydroxyindol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-hexyl-3-hydroxyindol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-hexyl-3-hydroxyindol-2-one is CCCCCCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-hexyl-3-hydroxyindol-2-one?
The InChIKey is ROAYQAUKQQECRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-3-4-7-12-22-17-9-6-5-8-16(17)21(24,20(22)23)15-10-11-18-19(13-15)26-14-25-18/h5-6,8-11,13,24H,2-4,7,12,14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-hexyl-3-hydroxyindol-2-one?
3-(1,3-benzodioxol-5-yl)-1-hexyl-3-hydroxyindol-2-one has a molecular weight of 353.42 g/mol, XLogP of 3.58, 6 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)-1-hexyl-3-hydroxyindol-2-one is sourced from PubChem (CID 12004359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).