tert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate

C17H18BrN3O2 — CID 10068097

IUPACtert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Br)[C@@H]1Cn1cc(C#N)c2ccccc21
InChIInChI=1S/C17H18BrN3O2/c1-17(2,3)23-16(22)21-14(15(21)18)10-20-9-11(8-19)12-6-4-5-7-13(12)20/h4-7,9,14-15H,10H2,1-3H3/t14-,15+,21?/m0/s1
InChIKeyYNBGUAUKFFDJFN-ZOMUKPOZSA-N
MW376.25 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate

tert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate (PubChem CID 10068097) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate
PubChem CID10068097
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Nametert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Br)[C@@H]1Cn1cc(C#N)c2ccccc21
InChIInChI=1S/C17H18BrN3O2/c1-17(2,3)23-16(22)21-14(15(21)18)10-20-9-11(8-19)12-6-4-5-7-13(12)20/h4-7,9,14-15H,10H2,1-3H3/t14-,15+,21?/m0/s1
InChIKeyYNBGUAUKFFDJFN-ZOMUKPOZSA-N
XLogP3.85
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (4R,5S)-5-[(3-cyanoindol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10403360
N-benzyl-2-(3-cyanoindol-1-yl)acetamide
CID 668666
methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate
CID 10506694
2-(3-cyanoindol-1-yl)-N-(3-methylbutyl)acetamide
CID 46858714
2-(3-cyanoindol-1-yl)-N-propylacetamide
CID 46858778
1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]indole-3-carbonitrile
CID 3145522
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate
CID 46858720
6-(3-cyanoindol-1-yl)hexanoic acid
CID 71567711
2-(3-cyanoindol-1-yl)-N-(2-ethoxyphenyl)acetamide
CID 46858731
tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate
CID 162401916
1-(4-chlorobutyl)indole-3-carbonitrile
CID 10331529

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate (CID 10068097) is tert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate is CC(C)(C)OC(=O)N1[C@@H](Br)[C@@H]1Cn1cc(C#N)c2ccccc21.
What is the InChIKey of tert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate?
The InChIKey is YNBGUAUKFFDJFN-ZOMUKPOZSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c1-17(2,3)23-16(22)21-14(15(21)18)10-20-9-11(8-19)12-6-4-5-7-13(12)20/h4-7,9,14-15H,10H2,1-3H3/t14-,15+,21?/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate?
tert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate has a molecular weight of 376.25 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-bromo-3-[(3-cyanoindol-1-yl)methyl]aziridine-1-carboxylate is sourced from PubChem (CID 10068097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).