ethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate

C20H17FN2O4 — CID 58437234

IUPACethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3ccc(F)cc32)cc1OCOC
InChIInChI=1S/C20H17FN2O4/c1-3-26-20(24)17-7-5-15(9-19(17)27-12-25-2)23-11-13(10-22)16-6-4-14(21)8-18(16)23/h4-9,11H,3,12H2,1-2H3
InChIKeyQRDRMKFSRPGFCJ-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.80
Rot. Bonds6

About ethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate

ethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate (PubChem CID 58437234) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is ethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate
PubChem CID58437234
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Nameethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3ccc(F)cc32)cc1OCOC
InChIInChI=1S/C20H17FN2O4/c1-3-26-20(24)17-7-5-15(9-19(17)27-12-25-2)23-11-13(10-22)16-6-4-14(21)8-18(16)23/h4-9,11H,3,12H2,1-2H3
InChIKeyQRDRMKFSRPGFCJ-UHFFFAOYSA-N
XLogP3.80
TPSA73.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate?
The IUPAC name of ethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate (CID 58437234) is ethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate.
What is the SMILES notation for ethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate?
The canonical SMILES for ethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c3ccc(F)cc32)cc1OCOC.
What is the InChIKey of ethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate?
The InChIKey is QRDRMKFSRPGFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-3-26-20(24)17-7-5-15(9-19(17)27-12-25-2)23-11-13(10-22)16-6-4-14(21)8-18(16)23/h4-9,11H,3,12H2,1-2H3.
What are the key properties of ethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate?
ethyl 4-(3-cyano-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate has a molecular weight of 368.36 g/mol, XLogP of 3.80, 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-6-fluoroindol-1-yl)-2-(methoxymethoxy)benzoate is sourced from PubChem (CID 58437234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).