tert-butyl 5-aminoindole-1-carboxylate

C13H16N2O2 — CID 11593831

IUPACtert-butyl 5-aminoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(N)ccc21
InChIInChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,14H2,1-3H3
InChIKeyKYCVRKPFNLCHLL-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.01
Rot. Bonds

About tert-butyl 5-aminoindole-1-carboxylate

tert-butyl 5-aminoindole-1-carboxylate (PubChem CID 11593831) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is tert-butyl 5-aminoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-aminoindole-1-carboxylate
PubChem CID11593831
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nametert-butyl 5-aminoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(N)ccc21
InChIInChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,14H2,1-3H3
InChIKeyKYCVRKPFNLCHLL-UHFFFAOYSA-N
XLogP3.01
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-aminoindole-1-carboxylate?
The IUPAC name of tert-butyl 5-aminoindole-1-carboxylate (CID 11593831) is tert-butyl 5-aminoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-aminoindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-aminoindole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(N)ccc21.
What is the InChIKey of tert-butyl 5-aminoindole-1-carboxylate?
The InChIKey is KYCVRKPFNLCHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,14H2,1-3H3.
What are the key properties of tert-butyl 5-aminoindole-1-carboxylate?
tert-butyl 5-aminoindole-1-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-aminoindole-1-carboxylate is sourced from PubChem (CID 11593831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).