1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid

C24H16F6N2O4 — CID 137374821

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid
SMILESCCOC(=O)C(C#N)=Cc1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(C(=O)O)c12
InChIInChI=1S/C24H16F6N2O4/c1-2-36-22(35)14(10-31)8-15-12-32(19-5-3-4-18(20(15)19)21(33)34)11-13-6-16(23(25,26)27)9-17(7-13)24(28,29)30/h3-9,12H,2,11H2,1H3,(H,33,34)
InChIKeyLQECINKDBHXHLT-UHFFFAOYSA-N
MW510.39 g/mol
LogP5.90
Rot. Bonds6

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid (PubChem CID 137374821) has the molecular formula C24H16F6N2O4 and a molecular weight of 510.39 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid
PubChem CID137374821
Molecular FormulaC24H16F6N2O4
Molecular Weight510.39 g/mol
Exact Mass510.10
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid
SMILESCCOC(=O)C(C#N)=Cc1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(C(=O)O)c12
InChIInChI=1S/C24H16F6N2O4/c1-2-36-22(35)14(10-31)8-15-12-32(19-5-3-4-18(20(15)19)21(33)34)11-13-6-16(23(25,26)27)9-17(7-13)24(28,29)30/h3-9,12H,2,11H2,1H3,(H,33,34)
InChIKeyLQECINKDBHXHLT-UHFFFAOYSA-N
XLogP5.90
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.39
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid (CID 137374821) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid is CCOC(=O)C(C#N)=Cc1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(C(=O)O)c12.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid?
The InChIKey is LQECINKDBHXHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N2O4/c1-2-36-22(35)14(10-31)8-15-12-32(19-5-3-4-18(20(15)19)21(33)34)11-13-6-16(23(25,26)27)9-17(7-13)24(28,29)30/h3-9,12H,2,11H2,1H3,(H,33,34).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid has a molecular weight of 510.39 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indole-4-carboxylic acid is sourced from PubChem (CID 137374821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).