ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate

C22H20ClNO4 — CID 90675766

IUPACethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C22H20ClNO4/c1-3-27-22(26)14(2)28-18-8-4-15(5-9-18)21(25)11-6-16-13-24-20-10-7-17(23)12-19(16)20/h4-14,24H,3H2,1-2H3/b11-6+
InChIKeySFTCCJGYOUXQOK-IZZDOVSWSA-N
MW397.86 g/mol
LogP5.05
Rot. Bonds7

About ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate

ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate (PubChem CID 90675766) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate
PubChem CID90675766
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Nameethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C22H20ClNO4/c1-3-27-22(26)14(2)28-18-8-4-15(5-9-18)21(25)11-6-16-13-24-20-10-7-17(23)12-19(16)20/h4-14,24H,3H2,1-2H3/b11-6+
InChIKeySFTCCJGYOUXQOK-IZZDOVSWSA-N
XLogP5.05
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate (CID 90675766) is ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)cc1.
What is the InChIKey of ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate?
The InChIKey is SFTCCJGYOUXQOK-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-3-27-22(26)14(2)28-18-8-4-15(5-9-18)21(25)11-6-16-13-24-20-10-7-17(23)12-19(16)20/h4-14,24H,3H2,1-2H3/b11-6+.
What are the key properties of ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate?
ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate has a molecular weight of 397.86 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate is sourced from PubChem (CID 90675766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).