5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione

C14H14F3NO3 — CID 61491395

IUPAC5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2CCCOCC(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-9-3-4-11-10(7-9)12(19)13(20)18(11)5-2-6-21-8-14(15,16)17/h3-4,7H,2,5-6,8H2,1H3
InChIKeyOJMCEKNYJYKWPJ-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.49
Rot. Bonds5

About 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione

5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione (PubChem CID 61491395) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione.

Molecular Properties

Compound Name5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione
PubChem CID61491395
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2CCCOCC(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-9-3-4-11-10(7-9)12(19)13(20)18(11)5-2-6-21-8-14(15,16)17/h3-4,7H,2,5-6,8H2,1H3
InChIKeyOJMCEKNYJYKWPJ-UHFFFAOYSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.49
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-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione?
The IUPAC name of 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione (CID 61491395) is 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione.
What is the SMILES notation for 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione?
The canonical SMILES for 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione is Cc1ccc2c(c1)C(=O)C(=O)N2CCCOCC(F)(F)F.
What is the InChIKey of 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione?
The InChIKey is OJMCEKNYJYKWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-9-3-4-11-10(7-9)12(19)13(20)18(11)5-2-6-21-8-14(15,16)17/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione?
5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione has a molecular weight of 301.26 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione is sourced from PubChem (CID 61491395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).