ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C28H24ClN3O3S — CID 21382435

IUPACethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)sc(C)c1C
InChIInChI=1S/C28H24ClN3O3S/c1-4-35-28(34)25-17(2)18(3)36-27(25)31-26(33)20(14-30)13-21-16-32(24-8-6-5-7-23(21)24)15-19-9-11-22(29)12-10-19/h5-13,16H,4,15H2,1-3H3,(H,31,33)/b20-13+
InChIKeyWWYMTNGKNBGSDZ-DEDYPNTBSA-N
MW518.04 g/mol
LogP6.74
Rot. Bonds7

About ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 21382435) has the molecular formula C28H24ClN3O3S and a molecular weight of 518.04 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID21382435
Molecular FormulaC28H24ClN3O3S
Molecular Weight518.04 g/mol
Exact Mass517.12
IUPAC Nameethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)sc(C)c1C
InChIInChI=1S/C28H24ClN3O3S/c1-4-35-28(34)25-17(2)18(3)36-27(25)31-26(33)20(14-30)13-21-16-32(24-8-6-5-7-23(21)24)15-19-9-11-22(29)12-10-19/h5-13,16H,4,15H2,1-3H3,(H,31,33)/b20-13+
InChIKeyWWYMTNGKNBGSDZ-DEDYPNTBSA-N
XLogP6.74
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.04
LogP ≤ 56.74
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

ethyl 2-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 1181981
ethyl 2-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6067172
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
methyl 2-[[(E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2238948
3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285831
(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910780
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126234641
(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918207
ethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382400
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276328
ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23803768
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126238163

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 21382435) is ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)sc(C)c1C.
What is the InChIKey of ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is WWYMTNGKNBGSDZ-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H24ClN3O3S/c1-4-35-28(34)25-17(2)18(3)36-27(25)31-26(33)20(14-30)13-21-16-32(24-8-6-5-7-23(21)24)15-19-9-11-22(29)12-10-19/h5-13,16H,4,15H2,1-3H3,(H,31,33)/b20-13+.
What are the key properties of ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 518.04 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 21382435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).