tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate

C23H32N4O5 — CID 59334887

IUPACtert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn(C(=O)OC(C)(C)C)c3cc(N)ccc23)CC1
InChIInChI=1S/C23H32N4O5/c1-22(2,3)31-20(29)26-11-9-25(10-12-26)19(28)17-14-27(21(30)32-23(4,5)6)18-13-15(24)7-8-16(17)18/h7-8,13-14H,9-12,24H2,1-6H3
InChIKeyXSTKUEOXIAJSCK-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.70
Rot. Bonds1

About tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate

tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate (PubChem CID 59334887) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate
PubChem CID59334887
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Nametert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn(C(=O)OC(C)(C)C)c3cc(N)ccc23)CC1
InChIInChI=1S/C23H32N4O5/c1-22(2,3)31-20(29)26-11-9-25(10-12-26)19(28)17-14-27(21(30)32-23(4,5)6)18-13-15(24)7-8-16(17)18/h7-8,13-14H,9-12,24H2,1-6H3
InChIKeyXSTKUEOXIAJSCK-UHFFFAOYSA-N
XLogP3.70
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate (CID 59334887) is tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(C(=O)OC(C)(C)C)c3cc(N)ccc23)CC1.
What is the InChIKey of tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate?
The InChIKey is XSTKUEOXIAJSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-22(2,3)31-20(29)26-11-9-25(10-12-26)19(28)17-14-27(21(30)32-23(4,5)6)18-13-15(24)7-8-16(17)18/h7-8,13-14H,9-12,24H2,1-6H3.
What are the key properties of tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate?
tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate is sourced from PubChem (CID 59334887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).