ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate

C24H25NO2 — CID 54300784

IUPACethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate
SMILESCCOC(=O)C(=CC=Cc1cn(Cc2ccccc2)c2ccccc12)CC
InChIInChI=1S/C24H25NO2/c1-3-20(24(26)27-4-2)13-10-14-21-18-25(17-19-11-6-5-7-12-19)23-16-9-8-15-22(21)23/h5-16,18H,3-4,17H2,1-2H3
InChIKeySDZZBCJDYRCYQJ-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.60
Rot. Bonds7

About ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate

ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate (PubChem CID 54300784) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate
PubChem CID54300784
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Nameethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate
SMILESCCOC(=O)C(=CC=Cc1cn(Cc2ccccc2)c2ccccc12)CC
InChIInChI=1S/C24H25NO2/c1-3-20(24(26)27-4-2)13-10-14-21-18-25(17-19-11-6-5-7-12-19)23-16-9-8-15-22(21)23/h5-16,18H,3-4,17H2,1-2H3
InChIKeySDZZBCJDYRCYQJ-UHFFFAOYSA-N
XLogP5.60
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid
CID 173414490
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043
5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid
CID 54180226
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid
CID 18799537
prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate
CID 3249043
ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate
CID 135086101
ethyl 2-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 1181981
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one
CID 6048617

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate?
The IUPAC name of ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate (CID 54300784) is ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate?
The canonical SMILES for ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate is CCOC(=O)C(=CC=Cc1cn(Cc2ccccc2)c2ccccc12)CC.
What is the InChIKey of ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate?
The InChIKey is SDZZBCJDYRCYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2/c1-3-20(24(26)27-4-2)13-10-14-21-18-25(17-19-11-6-5-7-12-19)23-16-9-8-15-22(21)23/h5-16,18H,3-4,17H2,1-2H3.
What are the key properties of ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate?
ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate has a molecular weight of 359.47 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate is sourced from PubChem (CID 54300784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).