tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate

C24H24F2N4O2 — CID 59410544

IUPACtert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2cc(F)c(F)cc12)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C24H24F2N4O2/c1-24(2,3)32-23(31)30-20(22-28-13-21(29-22)14-7-5-4-6-8-14)9-15-12-27-19-11-18(26)17(25)10-16(15)19/h4-8,10-13,20,27H,9H2,1-3H3,(H,28,29)(H,30,31)/t20-/m1/s1
InChIKeyDLJZUEBRWGWNGS-HXUWFJFHSA-N
MW438.48 g/mol
LogP5.64
Rot. Bonds5

About tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate

tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate (PubChem CID 59410544) has the molecular formula C24H24F2N4O2 and a molecular weight of 438.48 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
PubChem CID59410544
Molecular FormulaC24H24F2N4O2
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Nametert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2cc(F)c(F)cc12)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C24H24F2N4O2/c1-24(2,3)32-23(31)30-20(22-28-13-21(29-22)14-7-5-4-6-8-14)9-15-12-27-19-11-18(26)17(25)10-16(15)19/h4-8,10-13,20,27H,9H2,1-3H3,(H,28,29)(H,30,31)/t20-/m1/s1
InChIKeyDLJZUEBRWGWNGS-HXUWFJFHSA-N
XLogP5.64
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate (CID 59410544) is tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2cc(F)c(F)cc12)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate?
The InChIKey is DLJZUEBRWGWNGS-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24F2N4O2/c1-24(2,3)32-23(31)30-20(22-28-13-21(29-22)14-7-5-4-6-8-14)9-15-12-27-19-11-18(26)17(25)10-16(15)19/h4-8,10-13,20,27H,9H2,1-3H3,(H,28,29)(H,30,31)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate?
tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate has a molecular weight of 438.48 g/mol, XLogP of 5.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 59410544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).