tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate

C13H18N2O3 — CID 82382818

IUPACtert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(O)c(N)cc21
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-5-4-8-6-11(16)9(14)7-10(8)15/h6-7,16H,4-5,14H2,1-3H3
InChIKeyPSQXIGYDCJJISP-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.27
Rot. Bonds

About tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate

tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate (PubChem CID 82382818) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate
PubChem CID82382818
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nametert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(O)c(N)cc21
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-5-4-8-6-11(16)9(14)7-10(8)15/h6-7,16H,4-5,14H2,1-3H3
InChIKeyPSQXIGYDCJJISP-UHFFFAOYSA-N
XLogP2.27
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate (CID 82382818) is tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(O)c(N)cc21.
What is the InChIKey of tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate?
The InChIKey is PSQXIGYDCJJISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-5-4-8-6-11(16)9(14)7-10(8)15/h6-7,16H,4-5,14H2,1-3H3.
What are the key properties of tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate?
tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 2.27, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 82382818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).