(E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid

C14H15NO2 — CID 76847737

IUPAC(E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid
SMILESCCc1cccc2c(/C(C)=C/C(=O)O)c[nH]c12
InChIInChI=1S/C14H15NO2/c1-3-10-5-4-6-11-12(8-15-14(10)11)9(2)7-13(16)17/h4-8,15H,3H2,1-2H3,(H,16,17)/b9-7+
InChIKeyZYNKMPRYKMUNOK-VQHVLOKHSA-N
MW229.28 g/mol
LogP3.22
Rot. Bonds3

About (E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid

(E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid (PubChem CID 76847737) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid
PubChem CID76847737
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid
SMILESCCc1cccc2c(/C(C)=C/C(=O)O)c[nH]c12
InChIInChI=1S/C14H15NO2/c1-3-10-5-4-6-11-12(8-15-14(10)11)9(2)7-13(16)17/h4-8,15H,3H2,1-2H3,(H,16,17)/b9-7+
InChIKeyZYNKMPRYKMUNOK-VQHVLOKHSA-N
XLogP3.22
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid
CID 76847871
(E)-3-(7-ethyl-2-methyl-1H-indol-3-yl)but-2-enoic acid
CID 82279146
(7-ethyl-1H-indol-3-yl)-(2-methylphenyl)methanone
CID 43339331
2-(8-ethyl-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84694419
1-(7-ethyl-1H-indol-3-yl)-2-(4-fluorophenyl)ethanone
CID 43339295
1-(7-ethyl-1H-indol-3-yl)octan-1-one
CID 43339303
(7-ethyl-1H-indol-3-yl)-(2-fluorophenyl)methanone
CID 43161290
(3,5-dibromophenyl)-(7-ethyl-1H-indol-3-yl)methanone
CID 107979602
(2,3-dimethylphenyl)-(7-ethyl-1H-indol-3-yl)methanone
CID 43339292
2-(4-benzylpyridin-1-ium-1-yl)-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 8859871
1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one
CID 77040148
(2-bromo-4-chlorophenyl)-(7-ethyl-1H-indol-3-yl)methanone
CID 107987127

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid?
The IUPAC name of (E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid (CID 76847737) is (E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid?
The canonical SMILES for (E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid is CCc1cccc2c(/C(C)=C/C(=O)O)c[nH]c12.
What is the InChIKey of (E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid?
The InChIKey is ZYNKMPRYKMUNOK-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-10-5-4-6-11-12(8-15-14(10)11)9(2)7-13(16)17/h4-8,15H,3H2,1-2H3,(H,16,17)/b9-7+.
What are the key properties of (E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid?
(E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-ethyl-1H-indol-3-yl)but-2-enoic acid is sourced from PubChem (CID 76847737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).