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

C21H19NO2 — CID 173414490

IUPAC5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid
SMILESCC(=CC=Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)O
InChIInChI=1S/C21H19NO2/c1-16(21(23)24)8-7-11-18-15-22(14-17-9-3-2-4-10-17)20-13-6-5-12-19(18)20/h2-13,15H,14H2,1H3,(H,23,24)
InChIKeyJWSPLGCJTYIEHK-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.73
Rot. Bonds5

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

5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid (PubChem CID 173414490) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid
PubChem CID173414490
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid
SMILESCC(=CC=Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)O
InChIInChI=1S/C21H19NO2/c1-16(21(23)24)8-7-11-18-15-22(14-17-9-3-2-4-10-17)20-13-6-5-12-19(18)20/h2-13,15H,14H2,1H3,(H,23,24)
InChIKeyJWSPLGCJTYIEHK-UHFFFAOYSA-N
XLogP4.73
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.73
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
ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate
CID 54300784
5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid
CID 54180226
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one
CID 6048617
(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid
CID 18799537
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 73334597
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 4893696
4-[(1E,6E)-7-(1-benzylindol-3-yl)hepta-1,6-dienyl]phenol
CID 141206108
prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate
CID 3249043
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid (CID 173414490) is 5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid is CC(=CC=Cc1cn(Cc2ccccc2)c2ccccc12)C(=O)O.
What is the InChIKey of 5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid?
The InChIKey is JWSPLGCJTYIEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c1-16(21(23)24)8-7-11-18-15-22(14-17-9-3-2-4-10-17)20-13-6-5-12-19(18)20/h2-13,15H,14H2,1H3,(H,23,24).
What are the key properties of 5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid?
5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid has a molecular weight of 317.39 g/mol, XLogP of 4.73, 5 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-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 173414490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).