ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate

C20H16F2N2O4 — CID 58437363

IUPACethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(F)c(F)cc32)cc1OCOC
InChIInChI=1S/C20H16F2N2O4/c1-3-27-20(25)14-5-4-13(6-19(14)28-11-26-2)24-10-12(9-23)15-7-16(21)17(22)8-18(15)24/h4-8,10H,3,11H2,1-2H3
InChIKeyGVWRKNVWGVPAGV-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.94
Rot. Bonds6

About ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate

ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate (PubChem CID 58437363) has the molecular formula C20H16F2N2O4 and a molecular weight of 386.35 g/mol. Its IUPAC name is ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate
PubChem CID58437363
Molecular FormulaC20H16F2N2O4
Molecular Weight386.35 g/mol
Exact Mass386.11
IUPAC Nameethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(F)c(F)cc32)cc1OCOC
InChIInChI=1S/C20H16F2N2O4/c1-3-27-20(25)14-5-4-13(6-19(14)28-11-26-2)24-10-12(9-23)15-7-16(21)17(22)8-18(15)24/h4-8,10H,3,11H2,1-2H3
InChIKeyGVWRKNVWGVPAGV-UHFFFAOYSA-N
XLogP3.94
TPSA73.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate?
The IUPAC name of ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate (CID 58437363) is ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate.
What is the SMILES notation for ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate?
The canonical SMILES for ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c3cc(F)c(F)cc32)cc1OCOC.
What is the InChIKey of ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate?
The InChIKey is GVWRKNVWGVPAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4/c1-3-27-20(25)14-5-4-13(6-19(14)28-11-26-2)24-10-12(9-23)15-7-16(21)17(22)8-18(15)24/h4-8,10H,3,11H2,1-2H3.
What are the key properties of ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate?
ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate has a molecular weight of 386.35 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-(methoxymethoxy)benzoate is sourced from PubChem (CID 58437363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).