ethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate

C20H17ClFNO3 — CID 66917743

IUPACethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cn(C)c2cccc(Oc3ccc(F)cc3Cl)c12
InChIInChI=1S/C20H17ClFNO3/c1-3-25-19(24)10-7-13-12-23(2)16-5-4-6-18(20(13)16)26-17-9-8-14(22)11-15(17)21/h4-12H,3H2,1-2H3
InChIKeyWVHCXDXUKQXISP-UHFFFAOYSA-N
MW373.81 g/mol
LogP5.34
Rot. Bonds5

About ethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate

ethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate (PubChem CID 66917743) has the molecular formula C20H17ClFNO3 and a molecular weight of 373.81 g/mol. Its IUPAC name is ethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate
PubChem CID66917743
Molecular FormulaC20H17ClFNO3
Molecular Weight373.81 g/mol
Exact Mass373.09
IUPAC Nameethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cn(C)c2cccc(Oc3ccc(F)cc3Cl)c12
InChIInChI=1S/C20H17ClFNO3/c1-3-25-19(24)10-7-13-12-23(2)16-5-4-6-18(20(13)16)26-17-9-8-14(22)11-15(17)21/h4-12H,3H2,1-2H3
InChIKeyWVHCXDXUKQXISP-UHFFFAOYSA-N
XLogP5.34
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.81
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate (CID 66917743) is ethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate is CCOC(=O)C=Cc1cn(C)c2cccc(Oc3ccc(F)cc3Cl)c12.
What is the InChIKey of ethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate?
The InChIKey is WVHCXDXUKQXISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO3/c1-3-25-19(24)10-7-13-12-23(2)16-5-4-6-18(20(13)16)26-17-9-8-14(22)11-15(17)21/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate?
ethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate has a molecular weight of 373.81 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate is sourced from PubChem (CID 66917743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).