tert-butyl 1-acetyl-3-aminoindole-2-carboxylate

C15H18N2O3 — CID 19360139

IUPACtert-butyl 1-acetyl-3-aminoindole-2-carboxylate
SMILESCC(=O)n1c(C(=O)OC(C)(C)C)c(N)c2ccccc21
InChIInChI=1S/C15H18N2O3/c1-9(18)17-11-8-6-5-7-10(11)12(16)13(17)14(19)20-15(2,3)4/h5-8H,16H2,1-4H3
InChIKeyXEXJIFUTDULEJM-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.84
Rot. Bonds1

About tert-butyl 1-acetyl-3-aminoindole-2-carboxylate

tert-butyl 1-acetyl-3-aminoindole-2-carboxylate (PubChem CID 19360139) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl 1-acetyl-3-aminoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-acetyl-3-aminoindole-2-carboxylate
PubChem CID19360139
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nametert-butyl 1-acetyl-3-aminoindole-2-carboxylate
SMILESCC(=O)n1c(C(=O)OC(C)(C)C)c(N)c2ccccc21
InChIInChI=1S/C15H18N2O3/c1-9(18)17-11-8-6-5-7-10(11)12(16)13(17)14(19)20-15(2,3)4/h5-8H,16H2,1-4H3
InChIKeyXEXJIFUTDULEJM-UHFFFAOYSA-N
XLogP2.84
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-acetyl-3-aminoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-acetyl-3-aminoindole-2-carboxylate (CID 19360139) is tert-butyl 1-acetyl-3-aminoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-acetyl-3-aminoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-acetyl-3-aminoindole-2-carboxylate is CC(=O)n1c(C(=O)OC(C)(C)C)c(N)c2ccccc21.
What is the InChIKey of tert-butyl 1-acetyl-3-aminoindole-2-carboxylate?
The InChIKey is XEXJIFUTDULEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9(18)17-11-8-6-5-7-10(11)12(16)13(17)14(19)20-15(2,3)4/h5-8H,16H2,1-4H3.
What are the key properties of tert-butyl 1-acetyl-3-aminoindole-2-carboxylate?
tert-butyl 1-acetyl-3-aminoindole-2-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-acetyl-3-aminoindole-2-carboxylate is sourced from PubChem (CID 19360139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).