(2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid

C14H13NO2 — CID 116822539

IUPAC(2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid
SMILESC/C(=C\C=C\C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H13NO2/c1-10(5-4-8-14(16)17)12-9-15-13-7-3-2-6-11(12)13/h2-9,15H,1H3,(H,16,17)/b8-4+,10-5+
InChIKeyLJALIEUWQVLJMV-DXNUHORPSA-N
MW227.26 g/mol
LogP3.21
Rot. Bonds3

About (2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid

(2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid (PubChem CID 116822539) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid
PubChem CID116822539
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name(2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid
SMILESC/C(=C\C=C\C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H13NO2/c1-10(5-4-8-14(16)17)12-9-15-13-7-3-2-6-11(12)13/h2-9,15H,1H3,(H,16,17)/b8-4+,10-5+
InChIKeyLJALIEUWQVLJMV-DXNUHORPSA-N
XLogP3.21
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148
(2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid
CID 116822597
(3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one
CID 23427115
(E)-3-(1H-indol-3-yl)but-2-en-1-amine
CID 75355351
1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
CID 87759700
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
(Z)-3-hydroxy-1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 101442248
(E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine
CID 142337439
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
N'-acetyl-1H-indole-3-carbohydrazide
CID 4271892

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid (CID 116822539) is (2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid is C/C(=C\C=C\C(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of (2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid?
The InChIKey is LJALIEUWQVLJMV-DXNUHORPSA-N. The full InChI is InChI=1S/C14H13NO2/c1-10(5-4-8-14(16)17)12-9-15-13-7-3-2-6-11(12)13/h2-9,15H,1H3,(H,16,17)/b8-4+,10-5+.
What are the key properties of (2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid?
(2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid has a molecular weight of 227.26 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid is sourced from PubChem (CID 116822539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).