1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione

C17H12F3NO4 — CID 42633508

IUPAC1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESCOc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIInChI=1S/C17H12F3NO4/c1-24-11-4-2-10(3-5-11)9-21-14-7-6-12(25-17(18,19)20)8-13(14)15(22)16(21)23/h2-8H,9H2,1H3
InChIKeyCKLGZXFOLMHCMC-UHFFFAOYSA-N
MW351.28 g/mol
LogP3.32
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione

1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione (PubChem CID 42633508) has the molecular formula C17H12F3NO4 and a molecular weight of 351.28 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
PubChem CID42633508
Molecular FormulaC17H12F3NO4
Molecular Weight351.28 g/mol
Exact Mass351.07
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESCOc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIInChI=1S/C17H12F3NO4/c1-24-11-4-2-10(3-5-11)9-21-14-7-6-12(25-17(18,19)20)8-13(14)15(22)16(21)23/h2-8H,9H2,1H3
InChIKeyCKLGZXFOLMHCMC-UHFFFAOYSA-N
XLogP3.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione 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

5-Methoxyisatin
CID 38333
5-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione
CID 2732752
1-(2-Phenoxyethyl)-5-(trifluoromethoxy)indoline-2,3-dione
CID 57525860
5-Benzyloxyisatin
CID 16792980
2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one
CID 25242570
2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one
CID 25266314
2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one
CID 25267384
1-[(4-Phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
CID 45281794
1-(4-Ethoxybenzoyl)indoline
CID 669395
8-Ethoxy-4,4,6-trimethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione
CID 1999089
2-(5-Methoxy-2-oxo-1-phenethyl-1,2-dihydro-indol-3-ylidene)-malononitrile
CID 4020724
1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one
CID 155294461

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione (CID 42633508) is 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione is COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The InChIKey is CKLGZXFOLMHCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO4/c1-24-11-4-2-10(3-5-11)9-21-14-7-6-12(25-17(18,19)20)8-13(14)15(22)16(21)23/h2-8H,9H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione has a molecular weight of 351.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione is sourced from PubChem (CID 42633508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).