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

C24H23FN6O2 — CID 58398375

IUPACtert-butyl N-[(1S)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2cccc(C#N)c12)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C24H23FN6O2/c1-24(2,3)33-23(32)28-19(11-16-13-27-18-6-4-5-15(12-26)20(16)18)22-29-21(30-31-22)14-7-9-17(25)10-8-14/h4-10,13,19,27H,11H2,1-3H3,(H,28,32)(H,29,30,31)/t19-/m0/s1
InChIKeyFKOQEHSERODOHR-IBGZPJMESA-N
MW446.49 g/mol
LogP4.77
Rot. Bonds5

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

tert-butyl N-[(1S)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate (PubChem CID 58398375) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
PubChem CID58398375
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Nametert-butyl N-[(1S)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2cccc(C#N)c12)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C24H23FN6O2/c1-24(2,3)33-23(32)28-19(11-16-13-27-18-6-4-5-15(12-26)20(16)18)22-29-21(30-31-22)14-7-9-17(25)10-8-14/h4-10,13,19,27H,11H2,1-3H3,(H,28,32)(H,29,30,31)/t19-/m0/s1
InChIKeyFKOQEHSERODOHR-IBGZPJMESA-N
XLogP4.77
TPSA119.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate (CID 58398375) is tert-butyl N-[(1S)-2-(4-cyano-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-[(1S)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2cccc(C#N)c12)c1nc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of tert-butyl N-[(1S)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate?
The InChIKey is FKOQEHSERODOHR-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-24(2,3)33-23(32)28-19(11-16-13-27-18-6-4-5-15(12-26)20(16)18)22-29-21(30-31-22)14-7-9-17(25)10-8-14/h4-10,13,19,27H,11H2,1-3H3,(H,28,32)(H,29,30,31)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate has a molecular weight of 446.49 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 58398375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).