methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate

C23H15F6N3O5 — CID 162429988

IUPACmethoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate
SMILESCOC(=O)OCOC(=O)/C(C#N)=C/c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncccc12
InChIInChI=1S/C23H15F6N3O5/c1-35-21(34)37-12-36-20(33)14(9-30)7-15-11-32(19-18(15)3-2-4-31-19)10-13-5-16(22(24,25)26)8-17(6-13)23(27,28)29/h2-8,11H,10,12H2,1H3/b14-7+
InChIKeyVWDYADXGMDXXAT-VGOFMYFVSA-N
MW527.38 g/mol
LogP5.31
Rot. Bonds6

About methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate

methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate (PubChem CID 162429988) has the molecular formula C23H15F6N3O5 and a molecular weight of 527.38 g/mol. Its IUPAC name is methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate
PubChem CID162429988
Molecular FormulaC23H15F6N3O5
Molecular Weight527.38 g/mol
Exact Mass527.09
IUPAC Namemethoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate
SMILESCOC(=O)OCOC(=O)/C(C#N)=C/c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncccc12
InChIInChI=1S/C23H15F6N3O5/c1-35-21(34)37-12-36-20(33)14(9-30)7-15-11-32(19-18(15)3-2-4-31-19)10-13-5-16(22(24,25)26)8-17(6-13)23(27,28)29/h2-8,11H,10,12H2,1H3/b14-7+
InChIKeyVWDYADXGMDXXAT-VGOFMYFVSA-N
XLogP5.31
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.38
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
[(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
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
(2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile
CID 171833814
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
tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate
CID 153493865
ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate
CID 174178765
(E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 174357369
(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]-6-fluoroindol-3-yl]-2-cyanoprop-2-enoic acid
CID 137374852
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid
CID 137374844

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate?
The IUPAC name of methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate (CID 162429988) is methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate is COC(=O)OCOC(=O)/C(C#N)=C/c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncccc12.
What is the InChIKey of methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate?
The InChIKey is VWDYADXGMDXXAT-VGOFMYFVSA-N. The full InChI is InChI=1S/C23H15F6N3O5/c1-35-21(34)37-12-36-20(33)14(9-30)7-15-11-32(19-18(15)3-2-4-31-19)10-13-5-16(22(24,25)26)8-17(6-13)23(27,28)29/h2-8,11H,10,12H2,1H3/b14-7+.
What are the key properties of methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate?
methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate has a molecular weight of 527.38 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 162429988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).