(Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid

C17H21NO3 — CID 80648941

IUPAC(Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid
SMILESCCCOc1ccc2c(ccn2C/C=C(/CC)C(=O)O)c1
InChIInChI=1S/C17H21NO3/c1-3-11-21-15-5-6-16-14(12-15)8-10-18(16)9-7-13(4-2)17(19)20/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,19,20)/b13-7-
InChIKeyVQADCCWDKZEZHO-QPEQYQDCSA-N
MW287.36 g/mol
LogP3.85
Rot. Bonds7

About (Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid

(Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid (PubChem CID 80648941) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid
PubChem CID80648941
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid
SMILESCCCOc1ccc2c(ccn2C/C=C(/CC)C(=O)O)c1
InChIInChI=1S/C17H21NO3/c1-3-11-21-15-5-6-16-14(12-15)8-10-18(16)9-7-13(4-2)17(19)20/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,19,20)/b13-7-
InChIKeyVQADCCWDKZEZHO-QPEQYQDCSA-N
XLogP3.85
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid
CID 80643451
(Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid
CID 80643016
N-methyl-4-(5-propoxyindol-1-yl)butanamide
CID 116625559
5-(5-propoxyindol-1-yl)pentanehydrazide
CID 80649567
4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid
CID 77074701
1-(2-methylbutyl)-5-propoxyindole
CID 116625570
2-(5-propoxyindol-1-yl)ethanamine
CID 80643088
N-methyl-N-propan-2-yl-2-(5-propoxyindol-1-yl)acetamide
CID 116625664
1-(3-methylsulfonylpropyl)-5-propoxyindole
CID 116625606
4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid
CID 110830964
5-propoxy-1-(2-pyrrolidin-1-ylethyl)indole
CID 116625520
4-(5-methoxyindol-1-yl)but-2-enoic acid
CID 76940468

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid (CID 80648941) is (Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid is CCCOc1ccc2c(ccn2C/C=C(/CC)C(=O)O)c1.
What is the InChIKey of (Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid?
The InChIKey is VQADCCWDKZEZHO-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-11-21-15-5-6-16-14(12-15)8-10-18(16)9-7-13(4-2)17(19)20/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,19,20)/b13-7-.
What are the key properties of (Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid?
(Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid is sourced from PubChem (CID 80648941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).