3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid

C22H15F3N2O4 — CID 147663776

IUPAC3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid
SMILESCc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3c(C(=O)O)cccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15F3N2O4/c1-12-5-13(7-16(6-12)22(23,24)25)10-27-11-15(8-14(9-26)20(28)29)19-17(21(30)31)3-2-4-18(19)27/h2-8,11H,10H2,1H3,(H,28,29)(H,30,31)/b14-8+
InChIKeyGLWPBVHDFDOPCK-RIYZIHGNSA-N
MW428.37 g/mol
LogP4.71
Rot. Bonds5

About 3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid

3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid (PubChem CID 147663776) has the molecular formula C22H15F3N2O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is 3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid
PubChem CID147663776
Molecular FormulaC22H15F3N2O4
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Name3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid
SMILESCc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3c(C(=O)O)cccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15F3N2O4/c1-12-5-13(7-16(6-12)22(23,24)25)10-27-11-15(8-14(9-26)20(28)29)19-17(21(30)31)3-2-4-18(19)27/h2-8,11H,10H2,1H3,(H,28,29)(H,30,31)/b14-8+
InChIKeyGLWPBVHDFDOPCK-RIYZIHGNSA-N
XLogP4.71
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159339145
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid
CID 137374844
(E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159109727
3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylic acid
CID 177208001
ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate
CID 174178765
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate
CID 150749227
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-fluoroindol-3-yl]-2-cyanoprop-2-enoic acid
CID 137374852
methyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate
CID 163551828
(E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 159822165
[(E)-1-cyano-2-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethenyl]phosphonic acid;(E)-2-diethoxyphosphoryl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile
CID 158119936
tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate
CID 153493865
propan-2-yl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate
CID 162429962

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid?
The IUPAC name of 3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid (CID 147663776) is 3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid?
The canonical SMILES for 3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid is Cc1cc(Cn2cc(/C=C(\C#N)C(=O)O)c3c(C(=O)O)cccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid?
The InChIKey is GLWPBVHDFDOPCK-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H15F3N2O4/c1-12-5-13(7-16(6-12)22(23,24)25)10-27-11-15(8-14(9-26)20(28)29)19-17(21(30)31)3-2-4-18(19)27/h2-8,11H,10H2,1H3,(H,28,29)(H,30,31)/b14-8+.
What are the key properties of 3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid?
3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid has a molecular weight of 428.37 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid is sourced from PubChem (CID 147663776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).