tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen

C26H32N4O6 — CID 158779488

IUPACtert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen
SMILESCC(C)(C)OC(=O)n1ccc2ccc(N)cc21.CC(C)(C)OC(=O)n1ccc2ccc([N+](=O)[O-])cc21.[H][H]
InChIInChI=1S/C13H14N2O4.C13H16N2O2.H2/c1-13(2,3)19-12(16)14-7-6-9-4-5-10(15(17)18)8-11(9)14;1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15;/h4-8H,1-3H3;4-8H,14H2,1-3H3;1H
InChIKeyIQWSOVSFCFOHRW-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.59
Rot. Bonds1

About tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen

tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen (PubChem CID 158779488) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen
PubChem CID158779488
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Nametert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen
SMILESCC(C)(C)OC(=O)n1ccc2ccc(N)cc21.CC(C)(C)OC(=O)n1ccc2ccc([N+](=O)[O-])cc21.[H][H]
InChIInChI=1S/C13H14N2O4.C13H16N2O2.H2/c1-13(2,3)19-12(16)14-7-6-9-4-5-10(15(17)18)8-11(9)14;1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15;/h4-8H,1-3H3;4-8H,14H2,1-3H3;1H
InChIKeyIQWSOVSFCFOHRW-UHFFFAOYSA-N
XLogP6.59
TPSA131.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen?
The IUPAC name of tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen (CID 158779488) is tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen.
What is the SMILES notation for tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen?
The canonical SMILES for tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen is CC(C)(C)OC(=O)n1ccc2ccc(N)cc21.CC(C)(C)OC(=O)n1ccc2ccc([N+](=O)[O-])cc21.[H][H].
What is the InChIKey of tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen?
The InChIKey is IQWSOVSFCFOHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4.C13H16N2O2.H2/c1-13(2,3)19-12(16)14-7-6-9-4-5-10(15(17)18)8-11(9)14;1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15;/h4-8H,1-3H3;4-8H,14H2,1-3H3;1H.
What are the key properties of tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen?
tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen has a molecular weight of 496.56 g/mol, XLogP of 6.59, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 158779488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).