3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one

C26H20INO3 — CID 70008341

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(I)cc2C1C1C(CC2COc3ccccc3O2)=Cc2ccccc21
InChIInChI=1S/C26H20INO3/c27-17-9-10-21-20(13-17)25(26(29)28-21)24-16(11-15-5-1-2-6-19(15)24)12-18-14-30-22-7-3-4-8-23(22)31-18/h1-11,13,18,24-25H,12,14H2,(H,28,29)
InChIKeyYEVSDFXECWAINX-UHFFFAOYSA-N
MW521.35 g/mol
LogP5.74
Rot. Bonds3

About 3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one

3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one (PubChem CID 70008341) has the molecular formula C26H20INO3 and a molecular weight of 521.35 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one
PubChem CID70008341
Molecular FormulaC26H20INO3
Molecular Weight521.35 g/mol
Exact Mass521.05
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(I)cc2C1C1C(CC2COc3ccccc3O2)=Cc2ccccc21
InChIInChI=1S/C26H20INO3/c27-17-9-10-21-20(13-17)25(26(29)28-21)24-16(11-15-5-1-2-6-19(15)24)12-18-14-30-22-7-3-4-8-23(22)31-18/h1-11,13,18,24-25H,12,14H2,(H,28,29)
InChIKeyYEVSDFXECWAINX-UHFFFAOYSA-N
XLogP5.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.35
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one (CID 70008341) is 3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one is O=C1Nc2ccc(I)cc2C1C1C(CC2COc3ccccc3O2)=Cc2ccccc21.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one?
The InChIKey is YEVSDFXECWAINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20INO3/c27-17-9-10-21-20(13-17)25(26(29)28-21)24-16(11-15-5-1-2-6-19(15)24)12-18-14-30-22-7-3-4-8-23(22)31-18/h1-11,13,18,24-25H,12,14H2,(H,28,29).
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one?
3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one has a molecular weight of 521.35 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one is sourced from PubChem (CID 70008341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).