5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione

C14H14F3NO3 — CID 61490449

IUPAC5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione
SMILESCc1cc(C)c2c(c1)C(=O)C(=O)N2CCOCC(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-8-5-9(2)11-10(6-8)12(19)13(20)18(11)3-4-21-7-14(15,16)17/h5-6H,3-4,7H2,1-2H3
InChIKeyIGXWXYMGEWHXKL-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.41
Rot. Bonds4

About 5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione

5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione (PubChem CID 61490449) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione
PubChem CID61490449
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione
SMILESCc1cc(C)c2c(c1)C(=O)C(=O)N2CCOCC(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-8-5-9(2)11-10(6-8)12(19)13(20)18(11)3-4-21-7-14(15,16)17/h5-6H,3-4,7H2,1-2H3
InChIKeyIGXWXYMGEWHXKL-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione?
The IUPAC name of 5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione (CID 61490449) is 5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione.
What is the SMILES notation for 5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione?
The canonical SMILES for 5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione is Cc1cc(C)c2c(c1)C(=O)C(=O)N2CCOCC(F)(F)F.
What is the InChIKey of 5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione?
The InChIKey is IGXWXYMGEWHXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-8-5-9(2)11-10(6-8)12(19)13(20)18(11)3-4-21-7-14(15,16)17/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione?
5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione has a molecular weight of 301.26 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione is sourced from PubChem (CID 61490449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).