5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one

C17H15ClINO — CID 80500038

IUPAC5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Cl)c3ccccc3I)cc21
InChIInChI=1S/C17H15ClINO/c1-17(2)12-9-10(7-8-14(12)20-16(17)21)15(18)11-5-3-4-6-13(11)19/h3-9,15H,1-2H3,(H,20,21)
InChIKeyWYWCSTHEBBHPKJ-UHFFFAOYSA-N
MW411.67 g/mol
LogP4.85
Rot. Bonds2

About 5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one

5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 80500038) has the molecular formula C17H15ClINO and a molecular weight of 411.67 g/mol. Its IUPAC name is 5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID80500038
Molecular FormulaC17H15ClINO
Molecular Weight411.67 g/mol
Exact Mass410.99
IUPAC Name5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Cl)c3ccccc3I)cc21
InChIInChI=1S/C17H15ClINO/c1-17(2)12-9-10(7-8-14(12)20-16(17)21)15(18)11-5-3-4-6-13(11)19/h3-9,15H,1-2H3,(H,20,21)
InChIKeyWYWCSTHEBBHPKJ-UHFFFAOYSA-N
XLogP4.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.67
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[chloro-(2-iodophenyl)methyl]-1,3-dihydroindol-2-one
CID 61086610
5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one
CID 80501056
6-[chloro-(2-iodophenyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
CID 82010538
5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 103404852
5-[chloro-(3-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80501256
5-[(1R)-1-aminoethyl]-3,3-dimethyl-1H-indol-2-one
CID 82758114
5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 79015068
6-[chloro-(2-iodophenyl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 61085146
5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one
CID 80500324
5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 81119753
5-(2-amino-1-hydroxypropyl)-3,3-dimethyl-1H-indol-2-one
CID 82496319
5-(1-hydroxy-3-methylbutyl)-3,3-dimethyl-1H-indol-2-one
CID 79015226

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one (CID 80500038) is 5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(C(Cl)c3ccccc3I)cc21.
What is the InChIKey of 5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is WYWCSTHEBBHPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClINO/c1-17(2)12-9-10(7-8-14(12)20-16(17)21)15(18)11-5-3-4-6-13(11)19/h3-9,15H,1-2H3,(H,20,21).
What are the key properties of 5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one?
5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 411.67 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 80500038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).