methyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate

C18H16FNO3 — CID 178035470

IUPACmethyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate
SMILESCCOc1cc(F)cc(-n2ccc3c(C(=O)OC)cccc32)c1
InChIInChI=1S/C18H16FNO3/c1-3-23-14-10-12(19)9-13(11-14)20-8-7-15-16(18(21)22-2)5-4-6-17(15)20/h4-11H,3H2,1-2H3
InChIKeyMRXFRPKBUQBQPJ-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.95
Rot. Bonds4

About methyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate

methyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate (PubChem CID 178035470) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate
PubChem CID178035470
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Namemethyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate
SMILESCCOc1cc(F)cc(-n2ccc3c(C(=O)OC)cccc32)c1
InChIInChI=1S/C18H16FNO3/c1-3-23-14-10-12(19)9-13(11-14)20-8-7-15-16(18(21)22-2)5-4-6-17(15)20/h4-11H,3H2,1-2H3
InChIKeyMRXFRPKBUQBQPJ-UHFFFAOYSA-N
XLogP3.95
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-fluoro-3-methoxyphenyl)indole-4-carboxylate
CID 178035446
methyl 1-(3-fluoro-5-methoxyphenyl)indole-3-carboxylate
CID 178035422
methyl 1-(ethoxymethyl)indole-4-carboxylate
CID 67468002
1-(3-propoxyphenyl)indole-4-carboxylic acid
CID 178035433
methyl 2-ethoxy-3-methoxybenzoate
CID 45094190
methyl 3-ethoxy-2-methoxybenzoate
CID 82161720
methyl 2-ethoxy-3-(hydroxymethyl)benzoate
CID 118269212
methyl 5-ethoxy-2-fluoro-3-methylbenzoate
CID 164891519
methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate
CID 139963868
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 3-ethoxybenzoate
CID 3267781
methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
CID 102252860

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate?
The IUPAC name of methyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate (CID 178035470) is methyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate?
The canonical SMILES for methyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate is CCOc1cc(F)cc(-n2ccc3c(C(=O)OC)cccc32)c1.
What is the InChIKey of methyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate?
The InChIKey is MRXFRPKBUQBQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-3-23-14-10-12(19)9-13(11-14)20-8-7-15-16(18(21)22-2)5-4-6-17(15)20/h4-11H,3H2,1-2H3.
What are the key properties of methyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate?
methyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate has a molecular weight of 313.33 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-ethoxy-5-fluorophenyl)indole-4-carboxylate is sourced from PubChem (CID 178035470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).