1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one

C17H17ClINO — CID 107605981

IUPAC1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc2c(n1-c1ccc(I)cc1Cl)CC(C)(C)CC2=O
InChIInChI=1S/C17H17ClINO/c1-10-6-12-15(8-17(2,3)9-16(12)21)20(10)14-5-4-11(19)7-13(14)18/h4-7H,8-9H2,1-3H3
InChIKeyRQOLACZOVABMKN-UHFFFAOYSA-N
MW413.69 g/mol
LogP5.20
Rot. Bonds1

About 1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one

1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (PubChem CID 107605981) has the molecular formula C17H17ClINO and a molecular weight of 413.69 g/mol. Its IUPAC name is 1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
PubChem CID107605981
Molecular FormulaC17H17ClINO
Molecular Weight413.69 g/mol
Exact Mass413.00
IUPAC Name1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cc2c(n1-c1ccc(I)cc1Cl)CC(C)(C)CC2=O
InChIInChI=1S/C17H17ClINO/c1-10-6-12-15(8-17(2,3)9-16(12)21)20(10)14-5-4-11(19)7-13(14)18/h4-7H,8-9H2,1-3H3
InChIKeyRQOLACZOVABMKN-UHFFFAOYSA-N
XLogP5.20
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.69
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 5267551
1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 3247774
1-(3-fluoro-2-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 63466771
1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 5267556
1-(1,3-dimethylpyrazol-4-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 102807165
1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 5267549
1-(4-fluoro-3-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 63467131
N'-hydroxy-3-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide
CID 90790143
2,3-difluoro-N'-hydroxy-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzenecarboximidamide
CID 90921341
2-[2-chloro-5-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)phenyl]-2-(4-chlorophenyl)acetonitrile
CID 5267577
1-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 114389225
1-(3-bromo-5-methylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 107577908

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one (CID 107605981) is 1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is Cc1cc2c(n1-c1ccc(I)cc1Cl)CC(C)(C)CC2=O.
What is the InChIKey of 1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
The InChIKey is RQOLACZOVABMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClINO/c1-10-6-12-15(8-17(2,3)9-16(12)21)20(10)14-5-4-11(19)7-13(14)18/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one?
1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one has a molecular weight of 413.69 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-iodophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 107605981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).