1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one

C16H12F2INO — CID 116790904

IUPAC1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one
SMILESO=C1Cc2cc(I)ccc2N1CC(F)(F)c1ccccc1
InChIInChI=1S/C16H12F2INO/c17-16(18,12-4-2-1-3-5-12)10-20-14-7-6-13(19)8-11(14)9-15(20)21/h1-8H,9-10H2
InChIKeyUGDWRJKLHJZBRP-UHFFFAOYSA-N
MW399.18 g/mol
LogP3.97
Rot. Bonds3

About 1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one

1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one (PubChem CID 116790904) has the molecular formula C16H12F2INO and a molecular weight of 399.18 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one.

Molecular Properties

Compound Name1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one
PubChem CID116790904
Molecular FormulaC16H12F2INO
Molecular Weight399.18 g/mol
Exact Mass398.99
IUPAC Name1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one
SMILESO=C1Cc2cc(I)ccc2N1CC(F)(F)c1ccccc1
InChIInChI=1S/C16H12F2INO/c17-16(18,12-4-2-1-3-5-12)10-20-14-7-6-13(19)8-11(14)9-15(20)21/h1-8H,9-10H2
InChIKeyUGDWRJKLHJZBRP-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-1-phenyl-3H-indol-2-one
CID 139061934
5-iodo-1-nonyl-3H-indol-2-one
CID 79784933
1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one
CID 79787632
1-[(2,5-difluorophenyl)methyl]-5-iodo-3H-indol-2-one
CID 79787371
1-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-3H-indol-2-one
CID 114862460
5-(2-aminoethyl)-1-(2,2,2-trifluoroethyl)-3H-indol-2-one
CID 115258033
1-[[3-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one
CID 141283536
6-(6-iodo-2-oxo-3,4-dihydroquinolin-1-yl)hexanoic acid
CID 79784361
1-[(1,3-diethylpyrazol-5-yl)methyl]-5-iodo-3H-indol-2-one
CID 79783329
1-[(2,6-difluorophenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 114935100
1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one
CID 79783159
5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one
CID 79788049

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one?
The IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one (CID 116790904) is 1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one.
What is the SMILES notation for 1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one?
The canonical SMILES for 1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one is O=C1Cc2cc(I)ccc2N1CC(F)(F)c1ccccc1.
What is the InChIKey of 1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one?
The InChIKey is UGDWRJKLHJZBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2INO/c17-16(18,12-4-2-1-3-5-12)10-20-14-7-6-13(19)8-11(14)9-15(20)21/h1-8H,9-10H2.
What are the key properties of 1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one?
1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one has a molecular weight of 399.18 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-phenylethyl)-5-iodo-3H-indol-2-one is sourced from PubChem (CID 116790904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).