ethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate

C18H16FNO3 — CID 59419820

IUPACethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2ccc3cc(OC)cc(F)c32)c1
InChIInChI=1S/C18H16FNO3/c1-3-23-18(21)13-5-4-6-14(9-13)20-8-7-12-10-15(22-2)11-16(19)17(12)20/h4-11H,3H2,1-2H3
InChIKeyDWRGWDKPRQBFGO-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.95
Rot. Bonds4

About ethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate

ethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate (PubChem CID 59419820) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is ethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate
PubChem CID59419820
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Nameethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2ccc3cc(OC)cc(F)c32)c1
InChIInChI=1S/C18H16FNO3/c1-3-23-18(21)13-5-4-6-14(9-13)20-8-7-12-10-15(22-2)11-16(19)17(12)20/h4-11H,3H2,1-2H3
InChIKeyDWRGWDKPRQBFGO-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate?
The IUPAC name of ethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate (CID 59419820) is ethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate.
What is the SMILES notation for ethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate?
The canonical SMILES for ethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate is CCOC(=O)c1cccc(-n2ccc3cc(OC)cc(F)c32)c1.
What is the InChIKey of ethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate?
The InChIKey is DWRGWDKPRQBFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-3-23-18(21)13-5-4-6-14(9-13)20-8-7-12-10-15(22-2)11-16(19)17(12)20/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate?
ethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate 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 ethyl 3-(7-fluoro-5-methoxyindol-1-yl)benzoate is sourced from PubChem (CID 59419820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).