ethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate

C17H15FN2O3 — CID 66841521

IUPACethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Oc3ccc(F)cc3N)cccc2[nH]1
InChIInChI=1S/C17H15FN2O3/c1-2-22-17(21)14-9-11-13(20-14)4-3-5-15(11)23-16-7-6-10(18)8-12(16)19/h3-9,20H,2,19H2,1H3
InChIKeyKRQIRPZWPCBEKU-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.86
Rot. Bonds4

About ethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate

ethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate (PubChem CID 66841521) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is ethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate
PubChem CID66841521
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Nameethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Oc3ccc(F)cc3N)cccc2[nH]1
InChIInChI=1S/C17H15FN2O3/c1-2-22-17(21)14-9-11-13(20-14)4-3-5-15(11)23-16-7-6-10(18)8-12(16)19/h3-9,20H,2,19H2,1H3
InChIKeyKRQIRPZWPCBEKU-UHFFFAOYSA-N
XLogP3.86
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate (CID 66841521) is ethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(Oc3ccc(F)cc3N)cccc2[nH]1.
What is the InChIKey of ethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate?
The InChIKey is KRQIRPZWPCBEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-2-22-17(21)14-9-11-13(20-14)4-3-5-15(11)23-16-7-6-10(18)8-12(16)19/h3-9,20H,2,19H2,1H3.
What are the key properties of ethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate?
ethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-4-fluorophenoxy)-1H-indole-2-carboxylate is sourced from PubChem (CID 66841521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).