tert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate

C25H27N3O2 — CID 58325937

IUPACtert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC1=CCc2ccccc21)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C25H27N3O2/c1-25(2,3)30-24(29)28-21(15-19-14-13-17-9-7-8-12-20(17)19)23-26-16-22(27-23)18-10-5-4-6-11-18/h4-12,14,16,21H,13,15H2,1-3H3,(H,26,27)(H,28,29)/t21-/m1/s1
InChIKeyXUNICNODCUXIFS-OAQYLSRUSA-N
MW401.51 g/mol
LogP5.67
Rot. Bonds5

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

tert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate (PubChem CID 58325937) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
PubChem CID58325937
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Nametert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC1=CCc2ccccc21)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C25H27N3O2/c1-25(2,3)30-24(29)28-21(15-19-14-13-17-9-7-8-12-20(17)19)23-26-16-22(27-23)18-10-5-4-6-11-18/h4-12,14,16,21H,13,15H2,1-3H3,(H,26,27)(H,28,29)/t21-/m1/s1
InChIKeyXUNICNODCUXIFS-OAQYLSRUSA-N
XLogP5.67
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide
CID 58325943
tert-butyl N-[(1R)-2-naphthalen-2-yl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
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tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
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CID 161183001
CID 161183001
tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 77201552
tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate
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tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate
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tert-butyl N-[(1R)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 59347645
2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid
CID 20756586
[(1R)-4,4-dimethyl-3-phenyl-1-(5-phenyl-1H-imidazol-2-yl)pentyl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate (CID 58325937) is tert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CC1=CCc2ccccc21)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of tert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate?
The InChIKey is XUNICNODCUXIFS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-25(2,3)30-24(29)28-21(15-19-14-13-17-9-7-8-12-20(17)19)23-26-16-22(27-23)18-10-5-4-6-11-18/h4-12,14,16,21H,13,15H2,1-3H3,(H,26,27)(H,28,29)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate?
tert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 58325937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).