tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate

C17H22N2O4 — CID 167468165

IUPACtert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate
SMILESCC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(CCO)cc12
InChIInChI=1S/C17H22N2O4/c1-11(21)18-14-10-19(16(22)23-17(2,3)4)15-6-5-12(7-8-20)9-13(14)15/h5-6,9-10,20H,7-8H2,1-4H3,(H,18,21)
InChIKeyNJHRWZAQJVBHEB-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate

tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate (PubChem CID 167468165) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate
PubChem CID167468165
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate
SMILESCC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(CCO)cc12
InChIInChI=1S/C17H22N2O4/c1-11(21)18-14-10-19(16(22)23-17(2,3)4)15-6-5-12(7-8-20)9-13(14)15/h5-6,9-10,20H,7-8H2,1-4H3,(H,18,21)
InChIKeyNJHRWZAQJVBHEB-UHFFFAOYSA-N
XLogP2.92
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate
CID 167467968
tert-butyl 5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate
CID 167467790
tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate
CID 18617754
tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide
CID 175853839
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate
CID 175567667
tert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate
CID 67247264
tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
CID 18526246
tert-butyl 3-[(R)-amino-[2-(2-hydroxyethyl)phenyl]methyl]indole-1-carboxylate
CID 25257746
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate (CID 167468165) is tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate is CC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(CCO)cc12.
What is the InChIKey of tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate?
The InChIKey is NJHRWZAQJVBHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(21)18-14-10-19(16(22)23-17(2,3)4)15-6-5-12(7-8-20)9-13(14)15/h5-6,9-10,20H,7-8H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate?
tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate is sourced from PubChem (CID 167468165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).