(Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid

C16H19NO3 — CID 80643451

IUPAC(Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid
SMILESCCOc1ccc2c(ccn2C/C=C(/CC)C(=O)O)c1
InChIInChI=1S/C16H19NO3/c1-3-12(16(18)19)7-9-17-10-8-13-11-14(20-4-2)5-6-15(13)17/h5-8,10-11H,3-4,9H2,1-2H3,(H,18,19)/b12-7-
InChIKeyUNKFPQQCMLVUAO-GHXNOFRVSA-N
MW273.33 g/mol
LogP3.46
Rot. Bonds6

About (Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid

(Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid (PubChem CID 80643451) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid
PubChem CID80643451
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid
SMILESCCOc1ccc2c(ccn2C/C=C(/CC)C(=O)O)c1
InChIInChI=1S/C16H19NO3/c1-3-12(16(18)19)7-9-17-10-8-13-11-14(20-4-2)5-6-15(13)17/h5-8,10-11H,3-4,9H2,1-2H3,(H,18,19)/b12-7-
InChIKeyUNKFPQQCMLVUAO-GHXNOFRVSA-N
XLogP3.46
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid (CID 80643451) is (Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid is CCOc1ccc2c(ccn2C/C=C(/CC)C(=O)O)c1.
What is the InChIKey of (Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid?
The InChIKey is UNKFPQQCMLVUAO-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-12(16(18)19)7-9-17-10-8-13-11-14(20-4-2)5-6-15(13)17/h5-8,10-11H,3-4,9H2,1-2H3,(H,18,19)/b12-7-.
What are the key properties of (Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid?
(Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 80643451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).