tert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate

C25H27FN4O2 — CID 59410539

IUPACtert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate
SMILESCn1cc(C[C@@H](NC(=O)OC(C)(C)C)c2ncc(-c3ccc(F)cc3)[nH]2)c2ccccc21
InChIInChI=1S/C25H27FN4O2/c1-25(2,3)32-24(31)29-20(13-17-15-30(4)22-8-6-5-7-19(17)22)23-27-14-21(28-23)16-9-11-18(26)12-10-16/h5-12,14-15,20H,13H2,1-4H3,(H,27,28)(H,29,31)/t20-/m1/s1
InChIKeyWNBWWEFEKNOLDD-HXUWFJFHSA-N
MW434.52 g/mol
LogP5.52
Rot. Bonds5

About tert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate

tert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate (PubChem CID 59410539) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate
PubChem CID59410539
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Nametert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate
SMILESCn1cc(C[C@@H](NC(=O)OC(C)(C)C)c2ncc(-c3ccc(F)cc3)[nH]2)c2ccccc21
InChIInChI=1S/C25H27FN4O2/c1-25(2,3)32-24(31)29-20(13-17-15-30(4)22-8-6-5-7-19(17)22)23-27-14-21(28-23)16-9-11-18(26)12-10-16/h5-12,14-15,20H,13H2,1-4H3,(H,27,28)(H,29,31)/t20-/m1/s1
InChIKeyWNBWWEFEKNOLDD-HXUWFJFHSA-N
XLogP5.52
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate (CID 59410539) is tert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate is Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)c2ncc(-c3ccc(F)cc3)[nH]2)c2ccccc21.
What is the InChIKey of tert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate?
The InChIKey is WNBWWEFEKNOLDD-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-25(2,3)32-24(31)29-20(13-17-15-30(4)22-8-6-5-7-19(17)22)23-27-14-21(28-23)16-9-11-18(26)12-10-16/h5-12,14-15,20H,13H2,1-4H3,(H,27,28)(H,29,31)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate?
tert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate has a molecular weight of 434.52 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate is sourced from PubChem (CID 59410539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).