ethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate

C14H15F3N2O4 — CID 126634941

IUPACethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OC(F)(F)F)cc(N)c2n1COC
InChIInChI=1S/C14H15F3N2O4/c1-3-22-13(20)11-5-8-4-9(23-14(15,16)17)6-10(18)12(8)19(11)7-21-2/h4-6H,3,7,18H2,1-2H3
InChIKeyRLHBNRYMRMZYFH-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.90
Rot. Bonds5

About ethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate

ethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate (PubChem CID 126634941) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is ethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate
PubChem CID126634941
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Nameethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OC(F)(F)F)cc(N)c2n1COC
InChIInChI=1S/C14H15F3N2O4/c1-3-22-13(20)11-5-8-4-9(23-14(15,16)17)6-10(18)12(8)19(11)7-21-2/h4-6H,3,7,18H2,1-2H3
InChIKeyRLHBNRYMRMZYFH-UHFFFAOYSA-N
XLogP2.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate 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 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate?
The IUPAC name of ethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate (CID 126634941) is ethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate.
What is the SMILES notation for ethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate?
The canonical SMILES for ethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate is CCOC(=O)c1cc2cc(OC(F)(F)F)cc(N)c2n1COC.
What is the InChIKey of ethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate?
The InChIKey is RLHBNRYMRMZYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c1-3-22-13(20)11-5-8-4-9(23-14(15,16)17)6-10(18)12(8)19(11)7-21-2/h4-6H,3,7,18H2,1-2H3.
What are the key properties of ethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate?
ethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate has a molecular weight of 332.28 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-1-(methoxymethyl)-5-(trifluoromethoxy)indole-2-carboxylate is sourced from PubChem (CID 126634941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).