3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one

C21H23NO4 — CID 12004407

IUPAC3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one
SMILESCCCCCN1C(=O)C(O)(c2cc3c(cc2O)OCC3)c2ccccc21
InChIInChI=1S/C21H23NO4/c1-2-3-6-10-22-17-8-5-4-7-15(17)21(25,20(22)24)16-12-14-9-11-26-19(14)13-18(16)23/h4-5,7-8,12-13,23,25H,2-3,6,9-11H2,1H3
InChIKeyQZEIPHWZICBIKT-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.10
Rot. Bonds5

About 3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one

3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one (PubChem CID 12004407) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one
PubChem CID12004407
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one
SMILESCCCCCN1C(=O)C(O)(c2cc3c(cc2O)OCC3)c2ccccc21
InChIInChI=1S/C21H23NO4/c1-2-3-6-10-22-17-8-5-4-7-15(17)21(25,20(22)24)16-12-14-9-11-26-19(14)13-18(16)23/h4-5,7-8,12-13,23,25H,2-3,6,9-11H2,1H3
InChIKeyQZEIPHWZICBIKT-UHFFFAOYSA-N
XLogP3.10
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
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-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one?
The IUPAC name of 3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one (CID 12004407) is 3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one.
What is the SMILES notation for 3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one?
The canonical SMILES for 3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one is CCCCCN1C(=O)C(O)(c2cc3c(cc2O)OCC3)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one?
The InChIKey is QZEIPHWZICBIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-3-6-10-22-17-8-5-4-7-15(17)21(25,20(22)24)16-12-14-9-11-26-19(14)13-18(16)23/h4-5,7-8,12-13,23,25H,2-3,6,9-11H2,1H3.
What are the key properties of 3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one?
3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one has a molecular weight of 353.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one is sourced from PubChem (CID 12004407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).