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

C20H17ClFNO3 — CID 66917796

IUPACethyl 3-[4-(4-chloro-3-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cn(C)c2cccc(Oc3ccc(Cl)c(F)c3)c12
InChIInChI=1S/C20H17ClFNO3/c1-3-25-19(24)10-7-13-12-23(2)17-5-4-6-18(20(13)17)26-14-8-9-15(21)16(22)11-14/h4-12H,3H2,1-2H3
InChIKeyPTZLNVOYMBXIMO-UHFFFAOYSA-N
MW373.81 g/mol
LogP5.34
Rot. Bonds5

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

ethyl 3-[4-(4-chloro-3-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate (PubChem CID 66917796) has the molecular formula C20H17ClFNO3 and a molecular weight of 373.81 g/mol. Its IUPAC name is ethyl 3-[4-(4-chloro-3-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-chloro-3-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate
PubChem CID66917796
Molecular FormulaC20H17ClFNO3
Molecular Weight373.81 g/mol
Exact Mass373.09
IUPAC Nameethyl 3-[4-(4-chloro-3-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cn(C)c2cccc(Oc3ccc(Cl)c(F)c3)c12
InChIInChI=1S/C20H17ClFNO3/c1-3-25-19(24)10-7-13-12-23(2)17-5-4-6-18(20(13)17)26-14-8-9-15(21)16(22)11-14/h4-12H,3H2,1-2H3
InChIKeyPTZLNVOYMBXIMO-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'}

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

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

Launch Full Analysis

Related Compounds

(E)-3-[4-(3,4-dichlorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
CID 44564571
(E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
CID 44565193
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl 3-[3-(2-fluorophenoxy)phenyl]prop-2-enoate
CID 67788155
ethyl (E)-4-(4-chloro-3-fluorophenoxy)but-2-enoate
CID 82706563
(E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
CID 44564991
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate
CID 11450484
ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate
CID 125487609
ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169481008

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-chloro-3-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(4-chloro-3-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate (CID 66917796) is ethyl 3-[4-(4-chloro-3-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(4-chloro-3-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(4-chloro-3-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate is CCOC(=O)C=Cc1cn(C)c2cccc(Oc3ccc(Cl)c(F)c3)c12.
What is the InChIKey of ethyl 3-[4-(4-chloro-3-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate?
The InChIKey is PTZLNVOYMBXIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO3/c1-3-25-19(24)10-7-13-12-23(2)17-5-4-6-18(20(13)17)26-14-8-9-15(21)16(22)11-14/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 3-[4-(4-chloro-3-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate?
ethyl 3-[4-(4-chloro-3-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-(4-chloro-3-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate is sourced from PubChem (CID 66917796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).