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

C19H13F3N2O3 — CID 10970784

IUPAC2-cyano-2-[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)c2ccccc21
InChIInChI=1S/C19H13F3N2O3/c20-19(21,22)12-7-5-11(6-8-12)10-24-15-4-2-1-3-13(15)16(17(24)25)14(9-23)18(26)27/h1-8,14,16H,10H2,(H,26,27)
InChIKeyWQSLYTXYUKXSPX-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.56
Rot. Bonds4

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

2-cyano-2-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid (PubChem CID 10970784) has the molecular formula C19H13F3N2O3 and a molecular weight of 374.32 g/mol. Its IUPAC name is 2-cyano-2-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid
PubChem CID10970784
Molecular FormulaC19H13F3N2O3
Molecular Weight374.32 g/mol
Exact Mass374.09
IUPAC Name2-cyano-2-[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)c2ccccc21
InChIInChI=1S/C19H13F3N2O3/c20-19(21,22)12-7-5-11(6-8-12)10-24-15-4-2-1-3-13(15)16(17(24)25)14(9-23)18(26)27/h1-8,14,16H,10H2,(H,26,27)
InChIKeyWQSLYTXYUKXSPX-UHFFFAOYSA-N
XLogP3.56
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid?
The IUPAC name of 2-cyano-2-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid (CID 10970784) is 2-cyano-2-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-cyano-2-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid?
The canonical SMILES for 2-cyano-2-[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)c2ccccc21.
What is the InChIKey of 2-cyano-2-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid?
The InChIKey is WQSLYTXYUKXSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3/c20-19(21,22)12-7-5-11(6-8-12)10-24-15-4-2-1-3-13(15)16(17(24)25)14(9-23)18(26)27/h1-8,14,16H,10H2,(H,26,27).
What are the key properties of 2-cyano-2-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid?
2-cyano-2-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid has a molecular weight of 374.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indol-3-yl]acetic acid is sourced from PubChem (CID 10970784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).