tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate

C23H23F2N5O2 — CID 58398331

IUPACtert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccc(F)cc12)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C23H23F2N5O2/c1-23(2,3)32-22(31)27-19(10-14-12-26-18-9-8-16(25)11-17(14)18)21-28-20(29-30-21)13-4-6-15(24)7-5-13/h4-9,11-12,19,26H,10H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyQKAPKZOGJOPDDP-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate

tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate (PubChem CID 58398331) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
PubChem CID58398331
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Nametert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccc(F)cc12)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C23H23F2N5O2/c1-23(2,3)32-22(31)27-19(10-14-12-26-18-9-8-16(25)11-17(14)18)21-28-20(29-30-21)13-4-6-15(24)7-5-13/h4-9,11-12,19,26H,10H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyQKAPKZOGJOPDDP-UHFFFAOYSA-N
XLogP5.04
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate 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 tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate (CID 58398331) is tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccc(F)cc12)c1nc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate?
The InChIKey is QKAPKZOGJOPDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-23(2,3)32-22(31)27-19(10-14-12-26-18-9-8-16(25)11-17(14)18)21-28-20(29-30-21)13-4-6-15(24)7-5-13/h4-9,11-12,19,26H,10H2,1-3H3,(H,27,31)(H,28,29,30).
What are the key properties of tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate?
tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate has a molecular weight of 439.47 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 58398331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).