ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate

C22H21N3O2 — CID 149163369

IUPACethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C#N)c2c(C)cc(C)nc2n1Cc1ccccc1
InChIInChI=1S/C22H21N3O2/c1-4-27-20(26)11-10-19-18(13-23)21-15(2)12-16(3)24-22(21)25(19)14-17-8-6-5-7-9-17/h5-12H,4,14H2,1-3H3/b11-10+
InChIKeyGZUFLLOBIDHWEB-ZHACJKMWSA-N
MW359.43 g/mol
LogP4.15
Rot. Bonds5

About ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate

ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate (PubChem CID 149163369) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate
PubChem CID149163369
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Nameethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C#N)c2c(C)cc(C)nc2n1Cc1ccccc1
InChIInChI=1S/C22H21N3O2/c1-4-27-20(26)11-10-19-18(13-23)21-15(2)12-16(3)24-22(21)25(19)14-17-8-6-5-7-9-17/h5-12H,4,14H2,1-3H3/b11-10+
InChIKeyGZUFLLOBIDHWEB-ZHACJKMWSA-N
XLogP4.15
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide
CID 69056911
3-[3-cyano-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid
CID 69059950
3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid
CID 69057600
ethyl (E)-3-[3-cyano-1-(2,3-dihydro-1H-inden-1-yl)-4,6-diethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
CID 148546269
1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 83381278
1-benzyl-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2101204
(E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide
CID 69058887
ethyl (Z)-3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 135341226
ethyl 3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 169480315
ethane;ethyl (E)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 91168931
ethyl (E)-3-(1-cyano-6,7,8-trimethyl-2-methylsulfanylindolizin-3-yl)prop-2-enoate
CID 134872569
ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
CID 66897623

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate (CID 149163369) is ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1c(C#N)c2c(C)cc(C)nc2n1Cc1ccccc1.
What is the InChIKey of ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate?
The InChIKey is GZUFLLOBIDHWEB-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-4-27-20(26)11-10-19-18(13-23)21-15(2)12-16(3)24-22(21)25(19)14-17-8-6-5-7-9-17/h5-12H,4,14H2,1-3H3/b11-10+.
What are the key properties of ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate?
ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate has a molecular weight of 359.43 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate is sourced from PubChem (CID 149163369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).