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

C23H18F3N3O4 — CID 177208001

IUPAC3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylic acid
SMILESCCOC(=O)/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2nccc(C(=O)O)c12
InChIInChI=1S/C23H18F3N3O4/c1-3-33-22(32)15(10-27)9-16-12-29(20-19(16)18(21(30)31)4-5-28-20)11-14-6-13(2)7-17(8-14)23(24,25)26/h4-9,12H,3,11H2,1-2H3,(H,30,31)/b15-9+
InChIKeyJFSDDTMHZGHWTD-OQLLNIDSSA-N
MW457.41 g/mol
LogP4.58
Rot. Bonds6

About 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

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 (PubChem CID 177208001) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylic acid
PubChem CID177208001
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC Name3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylic acid
SMILESCCOC(=O)/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2nccc(C(=O)O)c12
InChIInChI=1S/C23H18F3N3O4/c1-3-33-22(32)15(10-27)9-16-12-29(20-19(16)18(21(30)31)4-5-28-20)11-14-6-13(2)7-17(8-14)23(24,25)26/h4-9,12H,3,11H2,1-2H3,(H,30,31)/b15-9+
InChIKeyJFSDDTMHZGHWTD-OQLLNIDSSA-N
XLogP4.58
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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
ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate
CID 163716942
3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid
CID 147663776
ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate
CID 174178765
[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate
CID 162430004
methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate
CID 162429988
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
(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159339145
(E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159109727
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid
CID 137374844
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2nccc(C(=O)O)c12.
What is the InChIKey of 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?
The InChIKey is JFSDDTMHZGHWTD-OQLLNIDSSA-N. The full InChI is InChI=1S/C23H18F3N3O4/c1-3-33-22(32)15(10-27)9-16-12-29(20-19(16)18(21(30)31)4-5-28-20)11-14-6-13(2)7-17(8-14)23(24,25)26/h4-9,12H,3,11H2,1-2H3,(H,30,31)/b15-9+.
What are the key properties of 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?
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 has a molecular weight of 457.41 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177208001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).