3-[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one

C25H17ClINO3 — CID 69430787

IUPAC3-[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(I)cc2C1C1C(Cc2cc3c(cc2Cl)OCO3)=Cc2ccccc21
InChIInChI=1S/C25H17ClINO3/c26-19-11-22-21(30-12-31-22)9-14(19)8-15-7-13-3-1-2-4-17(13)23(15)24-18-10-16(27)5-6-20(18)28-25(24)29/h1-7,9-11,23-24H,8,12H2,(H,28,29)
InChIKeyITKDYTAKKAHZNF-UHFFFAOYSA-N
MW541.77 g/mol
LogP6.13
Rot. Bonds3

About 3-[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one

3-[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one (PubChem CID 69430787) has the molecular formula C25H17ClINO3 and a molecular weight of 541.77 g/mol. Its IUPAC name is 3-[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one
PubChem CID69430787
Molecular FormulaC25H17ClINO3
Molecular Weight541.77 g/mol
Exact Mass540.99
IUPAC Name3-[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(I)cc2C1C1C(Cc2cc3c(cc2Cl)OCO3)=Cc2ccccc21
InChIInChI=1S/C25H17ClINO3/c26-19-11-22-21(30-12-31-22)9-14(19)8-15-7-13-3-1-2-4-17(13)23(15)24-18-10-16(27)5-6-20(18)28-25(24)29/h1-7,9-11,23-24H,8,12H2,(H,28,29)
InChIKeyITKDYTAKKAHZNF-UHFFFAOYSA-N
XLogP6.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.77
LogP ≤ 56.13
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-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one?
The IUPAC name of 3-[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one (CID 69430787) is 3-[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one is O=C1Nc2ccc(I)cc2C1C1C(Cc2cc3c(cc2Cl)OCO3)=Cc2ccccc21.
What is the InChIKey of 3-[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one?
The InChIKey is ITKDYTAKKAHZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClINO3/c26-19-11-22-21(30-12-31-22)9-14(19)8-15-7-13-3-1-2-4-17(13)23(15)24-18-10-16(27)5-6-20(18)28-25(24)29/h1-7,9-11,23-24H,8,12H2,(H,28,29).
What are the key properties of 3-[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one?
3-[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one has a molecular weight of 541.77 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-inden-1-yl]-5-iodo-1,3-dihydroindol-2-one is sourced from PubChem (CID 69430787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).