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-[(1R)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate

C48H46F2N12O4 — CID 158547820

IUPACtert-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-[(1R)-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.CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2cccc(C#N)c12)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/2C24H23FN6O2/c2*1-24(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/h2*4-10,13,19,27H,11H2,1-3H3,(H,28,32)(H,29,30,31)/t2*19-/m10/s1
InChIKeyHPIPMKSPYBIYEE-OYPHMNEHSA-N
MW892.97 g/mol
LogP9.54
Rot. Bonds10

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-[(1R)-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;tert-butyl N-[(1R)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate (PubChem CID 158547820) has the molecular formula C48H46F2N12O4 and a molecular weight of 892.97 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;tert-butyl N-[(1R)-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;tert-butyl N-[(1R)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
PubChem CID158547820
Molecular FormulaC48H46F2N12O4
Molecular Weight892.97 g/mol
Exact Mass892.37
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;tert-butyl N-[(1R)-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.CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2cccc(C#N)c12)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/2C24H23FN6O2/c2*1-24(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/h2*4-10,13,19,27H,11H2,1-3H3,(H,28,32)(H,29,30,31)/t2*19-/m10/s1
InChIKeyHPIPMKSPYBIYEE-OYPHMNEHSA-N
XLogP9.54
TPSA238.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.97
LogP ≤ 59.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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-[(1R)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 146168165
2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid
CID 20756586
tert-butyl N-[(1R)-1-(4,5-diphenyl-1H-imidazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 10950909
tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 59410544
3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429
tert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid
CID 67349376
3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 76693820
CID 161183001
CID 161183001
tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate
CID 20756582
tert-butyl N-[3-(2-cyanophenyl)-1-fluoro-1-oxopropan-2-yl]carbamate
CID 91348965
(2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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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;tert-butyl N-[(1R)-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;tert-butyl N-[(1R)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate (CID 158547820) 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;tert-butyl N-[(1R)-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;tert-butyl N-[(1R)-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;tert-butyl N-[(1R)-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.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;tert-butyl N-[(1R)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate?
The InChIKey is HPIPMKSPYBIYEE-OYPHMNEHSA-N. The full InChI is InChI=1S/2C24H23FN6O2/c2*1-24(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/h2*4-10,13,19,27H,11H2,1-3H3,(H,28,32)(H,29,30,31)/t2*19-/m10/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-[(1R)-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;tert-butyl N-[(1R)-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 892.97 g/mol, XLogP of 9.54, 10 rotatable bonds, 6 hydrogen bond donors, and 10 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;tert-butyl N-[(1R)-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 158547820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).