5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid

C24H25NO2 — CID 54180226

IUPAC5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid
SMILESCCC(C=Cc1cn(Cc2ccccc2)c2ccccc12)=C(CC)C(=O)O
InChIInChI=1S/C24H25NO2/c1-3-19(21(4-2)24(26)27)14-15-20-17-25(16-18-10-6-5-7-11-18)23-13-9-8-12-22(20)23/h5-15,17H,3-4,16H2,1-2H3,(H,26,27)
InChIKeyPBGVQHFUONUOPI-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.90
Rot. Bonds7

About 5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid

5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid (PubChem CID 54180226) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid
PubChem CID54180226
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid
SMILESCCC(C=Cc1cn(Cc2ccccc2)c2ccccc12)=C(CC)C(=O)O
InChIInChI=1S/C24H25NO2/c1-3-19(21(4-2)24(26)27)14-15-20-17-25(16-18-10-6-5-7-11-18)23-13-9-8-12-22(20)23/h5-15,17H,3-4,16H2,1-2H3,(H,26,27)
InChIKeyPBGVQHFUONUOPI-UHFFFAOYSA-N
XLogP5.90
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid
CID 173414490
(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid
CID 18799537
ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate
CID 54300784
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 73334597
5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 4893696
(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one
CID 6048617
3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 6116601
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
2-[2-(1-benzylindol-3-yl)ethenyl]-3-ethylquinazolin-4-one
CID 2870092
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid?
The IUPAC name of 5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid (CID 54180226) is 5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid?
The canonical SMILES for 5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid is CCC(C=Cc1cn(Cc2ccccc2)c2ccccc12)=C(CC)C(=O)O.
What is the InChIKey of 5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid?
The InChIKey is PBGVQHFUONUOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2/c1-3-19(21(4-2)24(26)27)14-15-20-17-25(16-18-10-6-5-7-11-18)23-13-9-8-12-22(20)23/h5-15,17H,3-4,16H2,1-2H3,(H,26,27).
What are the key properties of 5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid?
5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid has a molecular weight of 359.47 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid is sourced from PubChem (CID 54180226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).