ethyl 1-(3,5-difluorophenyl)indole-4-carboxylate

C17H13F2NO2 — CID 178035431

IUPACethyl 1-(3,5-difluorophenyl)indole-4-carboxylate
SMILESCCOC(=O)c1cccc2c1ccn2-c1cc(F)cc(F)c1
InChIInChI=1S/C17H13F2NO2/c1-2-22-17(21)15-4-3-5-16-14(15)6-7-20(16)13-9-11(18)8-12(19)10-13/h3-10H,2H2,1H3
InChIKeyPOZQHCJJZAUTPL-UHFFFAOYSA-N
MW301.29 g/mol
LogP4.09
Rot. Bonds3

About ethyl 1-(3,5-difluorophenyl)indole-4-carboxylate

ethyl 1-(3,5-difluorophenyl)indole-4-carboxylate (PubChem CID 178035431) has the molecular formula C17H13F2NO2 and a molecular weight of 301.29 g/mol. Its IUPAC name is ethyl 1-(3,5-difluorophenyl)indole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,5-difluorophenyl)indole-4-carboxylate
PubChem CID178035431
Molecular FormulaC17H13F2NO2
Molecular Weight301.29 g/mol
Exact Mass301.09
IUPAC Nameethyl 1-(3,5-difluorophenyl)indole-4-carboxylate
SMILESCCOC(=O)c1cccc2c1ccn2-c1cc(F)cc(F)c1
InChIInChI=1S/C17H13F2NO2/c1-2-22-17(21)15-4-3-5-16-14(15)6-7-20(16)13-9-11(18)8-12(19)10-13/h3-10H,2H2,1H3
InChIKeyPOZQHCJJZAUTPL-UHFFFAOYSA-N
XLogP4.09
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate
CID 178035470
ethyl 4-fluoro-1-methylindole-2-carboxylate
CID 171397337
ethyl 4-[3-(2-fluorobenzoyl)indol-1-yl]benzoate
CID 118142028
ethyl 3-amino-2-(4-fluorophenoxy)benzoate
CID 115935610
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 2-(difluoromethoxy)-3-fluorobenzoate
CID 170997086
ethyl 5-amino-1-(3,5-difluorophenyl)pyrazole-4-carboxylate
CID 83808189
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate
CID 115935561
methyl 1-(3-fluoro-5-methoxyphenyl)indole-3-carboxylate
CID 178035422
ethyl 2-pyrrol-1-ylbenzoate
CID 12673310
ethyl 4-fluoroindole-1-carboxylate
CID 137467243

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,5-difluorophenyl)indole-4-carboxylate?
The IUPAC name of ethyl 1-(3,5-difluorophenyl)indole-4-carboxylate (CID 178035431) is ethyl 1-(3,5-difluorophenyl)indole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3,5-difluorophenyl)indole-4-carboxylate?
The canonical SMILES for ethyl 1-(3,5-difluorophenyl)indole-4-carboxylate is CCOC(=O)c1cccc2c1ccn2-c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 1-(3,5-difluorophenyl)indole-4-carboxylate?
The InChIKey is POZQHCJJZAUTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO2/c1-2-22-17(21)15-4-3-5-16-14(15)6-7-20(16)13-9-11(18)8-12(19)10-13/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-(3,5-difluorophenyl)indole-4-carboxylate?
ethyl 1-(3,5-difluorophenyl)indole-4-carboxylate has a molecular weight of 301.29 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,5-difluorophenyl)indole-4-carboxylate is sourced from PubChem (CID 178035431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).