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

C23H30N4O6 — CID 59335139

IUPACtert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazine-1-carbonyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn(C(=O)OC(C)(C)C)c3cc(N)ccc23)CC1=O
InChIInChI=1S/C23H30N4O6/c1-22(2,3)32-20(30)26-10-9-25(13-18(26)28)19(29)16-12-27(21(31)33-23(4,5)6)17-11-14(24)7-8-15(16)17/h7-8,11-12H,9-10,13,24H2,1-6H3
InChIKeyQWIZTTLAJILIKC-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.23
Rot. Bonds1

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

tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazine-1-carbonyl]indole-1-carboxylate (PubChem CID 59335139) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazine-1-carbonyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazine-1-carbonyl]indole-1-carboxylate
PubChem CID59335139
Molecular FormulaC23H30N4O6
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Nametert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazine-1-carbonyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn(C(=O)OC(C)(C)C)c3cc(N)ccc23)CC1=O
InChIInChI=1S/C23H30N4O6/c1-22(2,3)32-20(30)26-10-9-25(13-18(26)28)19(29)16-12-27(21(31)33-23(4,5)6)17-11-14(24)7-8-15(16)17/h7-8,11-12H,9-10,13,24H2,1-6H3
InChIKeyQWIZTTLAJILIKC-UHFFFAOYSA-N
XLogP3.23
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-3-oxopiperazine-1-carbonyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazine-1-carbonyl]indole-1-carboxylate (CID 59335139) is tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazine-1-carbonyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazine-1-carbonyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazine-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=O.
What is the InChIKey of tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazine-1-carbonyl]indole-1-carboxylate?
The InChIKey is QWIZTTLAJILIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6/c1-22(2,3)32-20(30)26-10-9-25(13-18(26)28)19(29)16-12-27(21(31)33-23(4,5)6)17-11-14(24)7-8-15(16)17/h7-8,11-12H,9-10,13,24H2,1-6H3.
What are the key properties of tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazine-1-carbonyl]indole-1-carboxylate?
tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazine-1-carbonyl]indole-1-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazine-1-carbonyl]indole-1-carboxylate is sourced from PubChem (CID 59335139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).