2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid

C19H12F4N2O3 — CID 10905258

IUPAC2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid
SMILESN#CC(C(=O)O)C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccc(F)cc21
InChIInChI=1S/C19H12F4N2O3/c20-12-5-6-15-13(7-12)16(14(8-24)18(27)28)17(26)25(15)9-10-1-3-11(4-2-10)19(21,22)23/h1-7,14,16H,9H2,(H,27,28)
InChIKeyFTOPUXSQPJZAPX-UHFFFAOYSA-N
MW392.31 g/mol
LogP3.70
Rot. Bonds4

About 2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid

2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid (PubChem CID 10905258) has the molecular formula C19H12F4N2O3 and a molecular weight of 392.31 g/mol. Its IUPAC name is 2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid
PubChem CID10905258
Molecular FormulaC19H12F4N2O3
Molecular Weight392.31 g/mol
Exact Mass392.08
IUPAC Name2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid
SMILESN#CC(C(=O)O)C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccc(F)cc21
InChIInChI=1S/C19H12F4N2O3/c20-12-5-6-15-13(7-12)16(14(8-24)18(27)28)17(26)25(15)9-10-1-3-11(4-2-10)19(21,22)23/h1-7,14,16H,9H2,(H,27,28)
InChIKeyFTOPUXSQPJZAPX-UHFFFAOYSA-N
XLogP3.70
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid?
The IUPAC name of 2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid (CID 10905258) is 2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid?
The canonical SMILES for 2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid is N#CC(C(=O)O)C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccc(F)cc21.
What is the InChIKey of 2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid?
The InChIKey is FTOPUXSQPJZAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N2O3/c20-12-5-6-15-13(7-12)16(14(8-24)18(27)28)17(26)25(15)9-10-1-3-11(4-2-10)19(21,22)23/h1-7,14,16H,9H2,(H,27,28).
What are the key properties of 2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid?
2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid has a molecular weight of 392.31 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[5-fluoro-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid is sourced from PubChem (CID 10905258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).