ethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate

C28H25FN4O3 — CID 155544999

IUPACethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCc3cn(-c4ccc(F)cc4)nn3)cc12
InChIInChI=1S/C28H25FN4O3/c1-3-35-28(34)27-19(2)32(16-20-7-5-4-6-8-20)26-14-13-24(15-25(26)27)36-18-22-17-33(31-30-22)23-11-9-21(29)10-12-23/h4-15,17H,3,16,18H2,1-2H3
InChIKeyLYYGPIRRJWOICJ-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.47
Rot. Bonds8

About ethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate

ethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate (PubChem CID 155544999) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is ethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate
PubChem CID155544999
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Nameethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCc3cn(-c4ccc(F)cc4)nn3)cc12
InChIInChI=1S/C28H25FN4O3/c1-3-35-28(34)27-19(2)32(16-20-7-5-4-6-8-20)26-14-13-24(15-25(26)27)36-18-22-17-33(31-30-22)23-11-9-21(29)10-12-23/h4-15,17H,3,16,18H2,1-2H3
InChIKeyLYYGPIRRJWOICJ-UHFFFAOYSA-N
XLogP5.47
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-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 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate (CID 155544999) is ethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCc3cn(-c4ccc(F)cc4)nn3)cc12.
What is the InChIKey of ethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate?
The InChIKey is LYYGPIRRJWOICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-3-35-28(34)27-19(2)32(16-20-7-5-4-6-8-20)26-14-13-24(15-25(26)27)36-18-22-17-33(31-30-22)23-11-9-21(29)10-12-23/h4-15,17H,3,16,18H2,1-2H3.
What are the key properties of ethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate?
ethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate has a molecular weight of 484.53 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate is sourced from PubChem (CID 155544999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).