5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid

C15H15NO4 — CID 170796928

IUPAC5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid
SMILESCCOC(=O)CC=Cc1ccc2[nH]cc(C(=O)O)c2c1
InChIInChI=1S/C15H15NO4/c1-2-20-14(17)5-3-4-10-6-7-13-11(8-10)12(9-16-13)15(18)19/h3-4,6-9,16H,2,5H2,1H3,(H,18,19)
InChIKeyKTQZYHHTYPMZNC-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.83
Rot. Bonds5

About 5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid

5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid (PubChem CID 170796928) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid
PubChem CID170796928
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid
SMILESCCOC(=O)CC=Cc1ccc2[nH]cc(C(=O)O)c2c1
InChIInChI=1S/C15H15NO4/c1-2-20-14(17)5-3-4-10-6-7-13-11(8-10)12(9-16-13)15(18)19/h3-4,6-9,16H,2,5H2,1H3,(H,18,19)
InChIKeyKTQZYHHTYPMZNC-UHFFFAOYSA-N
XLogP2.83
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-aminoprop-1-enyl)-1H-indole-3-carboxylic acid
CID 169464273
5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid
CID 170487699
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid
CID 169468298
ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate
CID 170796295
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 170489669
methyl 4-(4-oxo-1H-quinolin-6-yl)but-3-enoate
CID 170501646
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate
CID 170489633
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
7-(3-aminoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 169464463

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid?
The IUPAC name of 5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid (CID 170796928) is 5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid is CCOC(=O)CC=Cc1ccc2[nH]cc(C(=O)O)c2c1.
What is the InChIKey of 5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid?
The InChIKey is KTQZYHHTYPMZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-2-20-14(17)5-3-4-10-6-7-13-11(8-10)12(9-16-13)15(18)19/h3-4,6-9,16H,2,5H2,1H3,(H,18,19).
What are the key properties of 5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid?
5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 170796928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).