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

C21H23NO4 — CID 54584553

IUPAC3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylpentyl)indol-2-one
SMILESCCC(C)CCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C21H23NO4/c1-3-14(2)10-11-22-17-7-5-4-6-16(17)21(24,20(22)23)15-8-9-18-19(12-15)26-13-25-18/h4-9,12,14,24H,3,10-11,13H2,1-2H3
InChIKeyUMKRKRDQZNEOFO-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.43
Rot. Bonds5

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

3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylpentyl)indol-2-one (PubChem CID 54584553) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylpentyl)indol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylpentyl)indol-2-one
PubChem CID54584553
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylpentyl)indol-2-one
SMILESCCC(C)CCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C21H23NO4/c1-3-14(2)10-11-22-17-7-5-4-6-16(17)21(24,20(22)23)15-8-9-18-19(12-15)26-13-25-18/h4-9,12,14,24H,3,10-11,13H2,1-2H3
InChIKeyUMKRKRDQZNEOFO-UHFFFAOYSA-N
XLogP3.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylpentyl)indol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylpentyl)indol-2-one (CID 54584553) is 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylpentyl)indol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylpentyl)indol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylpentyl)indol-2-one is CCC(C)CCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylpentyl)indol-2-one?
The InChIKey is UMKRKRDQZNEOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-14(2)10-11-22-17-7-5-4-6-16(17)21(24,20(22)23)15-8-9-18-19(12-15)26-13-25-18/h4-9,12,14,24H,3,10-11,13H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylpentyl)indol-2-one?
3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylpentyl)indol-2-one has a molecular weight of 353.42 g/mol, XLogP of 3.43, 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-(3-methylpentyl)indol-2-one is sourced from PubChem (CID 54584553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).