tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate

C25H28N4O4 — CID 131846569

IUPACtert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)c2cc(N)ccc21
InChIInChI=1S/C25H28N4O4/c1-24(2,3)32-22(30)28-18-10-8-7-9-15(18)13-20(28)21-17-14-16(26)11-12-19(17)29(27-21)23(31)33-25(4,5)6/h7-14H,26H2,1-6H3
InChIKeyYYQQLKUYJSDRNZ-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.81
Rot. Bonds1

About tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate

tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate (PubChem CID 131846569) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate
PubChem CID131846569
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Nametert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)c2cc(N)ccc21
InChIInChI=1S/C25H28N4O4/c1-24(2,3)32-22(30)28-18-10-8-7-9-15(18)13-20(28)21-17-14-16(26)11-12-19(17)29(27-21)23(31)33-25(4,5)6/h7-14H,26H2,1-6H3
InChIKeyYYQQLKUYJSDRNZ-UHFFFAOYSA-N
XLogP5.81
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(furan-2-yl)indole-1-carboxylate
CID 71078189
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CID 71171182
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 162715858
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate
CID 177047458
tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate
CID 155410624
tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate
CID 122200469
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
CID 67059747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate (CID 131846569) is tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)c2cc(N)ccc21.
What is the InChIKey of tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate?
The InChIKey is YYQQLKUYJSDRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-24(2,3)32-22(30)28-18-10-8-7-9-15(18)13-20(28)21-17-14-16(26)11-12-19(17)29(27-21)23(31)33-25(4,5)6/h7-14H,26H2,1-6H3.
What are the key properties of tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate?
tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 5.81, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate is sourced from PubChem (CID 131846569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).