(3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one

C32H38F6I2N2O2 — CID 139193816

IUPAC(3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one
SMILESCCN1C(=O)[C@@](C)(CC(C)(C)C(F)(F)F)c2cc(I)ccc21.CCN1C(=O)[C@](C)(CC(C)(C)C(F)(F)F)c2cc(I)ccc21
InChIInChI=1S/2C16H19F3INO/c2*1-5-21-12-7-6-10(20)8-11(12)15(4,13(21)22)9-14(2,3)16(17,18)19/h2*6-8H,5,9H2,1-4H3/t2*15-/m10/s1
InChIKeySXVYXIIDXZYEDT-ZWZQDMJTSA-N
MW850.46 g/mol
LogP9.79
Rot. Bonds6

About (3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one

(3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one (PubChem CID 139193816) has the molecular formula C32H38F6I2N2O2 and a molecular weight of 850.46 g/mol. Its IUPAC name is (3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one.

Molecular Properties

Compound Name(3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one
PubChem CID139193816
Molecular FormulaC32H38F6I2N2O2
Molecular Weight850.46 g/mol
Exact Mass850.09
IUPAC Name(3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one
SMILESCCN1C(=O)[C@@](C)(CC(C)(C)C(F)(F)F)c2cc(I)ccc21.CCN1C(=O)[C@](C)(CC(C)(C)C(F)(F)F)c2cc(I)ccc21
InChIInChI=1S/2C16H19F3INO/c2*1-5-21-12-7-6-10(20)8-11(12)15(4,13(21)22)9-14(2,3)16(17,18)19/h2*6-8H,5,9H2,1-4H3/t2*15-/m10/s1
InChIKeySXVYXIIDXZYEDT-ZWZQDMJTSA-N
XLogP9.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.46
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one
CID 11524003
3-Ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one
CID 24854108
3,5-difluoro-1-(2-phenylethyl)-3H-indol-2-one
CID 168291248
1-Methyl-3,3-diphenylindolin-2-one
CID 3309404
1,1'-Dimethyl-[3,3'-biindolinylidene]-2,2'-dione
CID 12317395
11,11-Dimethyl-1-benzylspiro[indoline-3,3'-pyrrolidine]-2-one
CID 3733026
1'-(3-cyclopentylpropanoyl)-1-methylspiro[indole-3,4'-piperidin]-2(1{H})-one
CID 91904586
1-Phenyl-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 134789133
1-Phenyl-1'-[4-(trifluoromethyl)benzoyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 134789250
1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 134790833
1'-(2-Fluorobenzoyl)-1-(2-phenylethyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 134793616
1'-(4-Fluorobenzoyl)-1-(2-phenylethyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 134794245

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one?
The IUPAC name of (3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one (CID 139193816) is (3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one.
What is the SMILES notation for (3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one?
The canonical SMILES for (3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one is CCN1C(=O)[C@@](C)(CC(C)(C)C(F)(F)F)c2cc(I)ccc21.CCN1C(=O)[C@](C)(CC(C)(C)C(F)(F)F)c2cc(I)ccc21.
What is the InChIKey of (3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one?
The InChIKey is SXVYXIIDXZYEDT-ZWZQDMJTSA-N. The full InChI is InChI=1S/2C16H19F3INO/c2*1-5-21-12-7-6-10(20)8-11(12)15(4,13(21)22)9-14(2,3)16(17,18)19/h2*6-8H,5,9H2,1-4H3/t2*15-/m10/s1.
What are the key properties of (3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one?
(3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one has a molecular weight of 850.46 g/mol, XLogP of 9.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one;(3R)-1-ethyl-5-iodo-3-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropyl)indol-2-one is sourced from PubChem (CID 139193816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).