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

C15H8F3NO2 — CID 129218578

IUPAC1-[(3,4,5-trifluorophenyl)methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cc(F)c(F)c(F)c2)c2ccccc21
InChIInChI=1S/C15H8F3NO2/c16-10-5-8(6-11(17)13(10)18)7-19-12-4-2-1-3-9(12)14(20)15(19)21/h1-6H,7H2
InChIKeyMZEQHEARASBXDA-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.83
Rot. Bonds2

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

1-[(3,4,5-trifluorophenyl)methyl]indole-2,3-dione (PubChem CID 129218578) has the molecular formula C15H8F3NO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 1-[(3,4,5-trifluorophenyl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[(3,4,5-trifluorophenyl)methyl]indole-2,3-dione
PubChem CID129218578
Molecular FormulaC15H8F3NO2
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name1-[(3,4,5-trifluorophenyl)methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cc(F)c(F)c(F)c2)c2ccccc21
InChIInChI=1S/C15H8F3NO2/c16-10-5-8(6-11(17)13(10)18)7-19-12-4-2-1-3-9(12)14(20)15(19)21/h1-6H,7H2
InChIKeyMZEQHEARASBXDA-UHFFFAOYSA-N
XLogP2.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 3745546
1-[[4-(difluoromethoxy)phenyl]methyl]indole-2,3-dione
CID 171797054
1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione
CID 139203556
3-[(2,3-dioxoindol-1-yl)methyl]-N-hydroxybenzamide
CID 155669331
6-chloro-1-[(4-fluorophenyl)methyl]indole-2,3-dione
CID 61356251
5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622
1-benzyl-4-fluoroindole-2,3-dione
CID 73294017
1-[(3,5-dimethylanilino)methyl]indole-2,3-dione
CID 19166936
1-benzyl-6-(trifluoromethyl)indole-2,3-dione
CID 141454622
2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid
CID 43415538
5-amino-1-benzylindole-2,3-dione
CID 53306407
5-bromo-1-[(4-chloro-3-fluorophenyl)methyl]indole-2,3-dione
CID 107882127

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4,5-trifluorophenyl)methyl]indole-2,3-dione?
The IUPAC name of 1-[(3,4,5-trifluorophenyl)methyl]indole-2,3-dione (CID 129218578) is 1-[(3,4,5-trifluorophenyl)methyl]indole-2,3-dione.
What is the SMILES notation for 1-[(3,4,5-trifluorophenyl)methyl]indole-2,3-dione?
The canonical SMILES for 1-[(3,4,5-trifluorophenyl)methyl]indole-2,3-dione is O=C1C(=O)N(Cc2cc(F)c(F)c(F)c2)c2ccccc21.
What is the InChIKey of 1-[(3,4,5-trifluorophenyl)methyl]indole-2,3-dione?
The InChIKey is MZEQHEARASBXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO2/c16-10-5-8(6-11(17)13(10)18)7-19-12-4-2-1-3-9(12)14(20)15(19)21/h1-6H,7H2.
What are the key properties of 1-[(3,4,5-trifluorophenyl)methyl]indole-2,3-dione?
1-[(3,4,5-trifluorophenyl)methyl]indole-2,3-dione has a molecular weight of 291.23 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4,5-trifluorophenyl)methyl]indole-2,3-dione is sourced from PubChem (CID 129218578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).