methyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate

C23H18F3N3O3 — CID 163551828

IUPACmethyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc2c1c(/C=C(\C#N)C(C)=O)cn2Cc1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3N3O3/c1-13-6-15(8-18(7-13)23(24,25)26)11-29-12-17(9-16(10-27)14(2)30)20-19(22(31)32-3)4-5-28-21(20)29/h4-9,12H,11H2,1-3H3/b16-9+
InChIKeyHZTNFXJUBMVGNQ-CXUHLZMHSA-N
MW441.41 g/mol
LogP4.69
Rot. Bonds5

About methyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate

methyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 163551828) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is methyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID163551828
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Namemethyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc2c1c(/C=C(\C#N)C(C)=O)cn2Cc1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3N3O3/c1-13-6-15(8-18(7-13)23(24,25)26)11-29-12-17(9-16(10-27)14(2)30)20-19(22(31)32-3)4-5-28-21(20)29/h4-9,12H,11H2,1-3H3/b16-9+
InChIKeyHZTNFXJUBMVGNQ-CXUHLZMHSA-N
XLogP4.69
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
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

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)-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
(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159339145
methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate
CID 162429988
ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate
CID 174178765
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-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159109727
[(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
(2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile
CID 171833814
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid
CID 137374844
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate
CID 150749227

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of 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) is methyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate is COC(=O)c1ccnc2c1c(/C=C(\C#N)C(C)=O)cn2Cc1cc(C)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is HZTNFXJUBMVGNQ-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c1-13-6-15(8-18(7-13)23(24,25)26)11-29-12-17(9-16(10-27)14(2)30)20-19(22(31)32-3)4-5-28-21(20)29/h4-9,12H,11H2,1-3H3/b16-9+.
What are the key properties of methyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate?
methyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 441.41 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-2-cyano-3-oxobut-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 163551828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).