ethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate

C23H23NO4 — CID 90675764

IUPACethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H23NO4/c1-2-27-23(26)8-5-15-28-19-12-9-17(10-13-19)22(25)14-11-18-16-24-21-7-4-3-6-20(18)21/h3-4,6-7,9-14,16,24H,2,5,8,15H2,1H3/b14-11+
InChIKeyHPEOXPYYNRCTNG-SDNWHVSQSA-N
MW377.44 g/mol
LogP4.79
Rot. Bonds9

About ethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate

ethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate (PubChem CID 90675764) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate
PubChem CID90675764
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Nameethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H23NO4/c1-2-27-23(26)8-5-15-28-19-12-9-17(10-13-19)22(25)14-11-18-16-24-21-7-4-3-6-20(18)21/h3-4,6-7,9-14,16,24H,2,5,8,15H2,1H3/b14-11+
InChIKeyHPEOXPYYNRCTNG-SDNWHVSQSA-N
XLogP4.79
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate (CID 90675764) is ethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate?
The InChIKey is HPEOXPYYNRCTNG-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H23NO4/c1-2-27-23(26)8-5-15-28-19-12-9-17(10-13-19)22(25)14-11-18-16-24-21-7-4-3-6-20(18)21/h3-4,6-7,9-14,16,24H,2,5,8,15H2,1H3/b14-11+.
What are the key properties of ethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate?
ethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate has a molecular weight of 377.44 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate is sourced from PubChem (CID 90675764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).