tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate

C23H27AsN4O4 — CID 87898543

IUPACtert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc([As](c3ccc([N+](=O)[O-])cc3)C3CCCNC3)ccc21
InChIInChI=1S/C23H27AsN4O4/c1-23(2,3)32-22(29)27-21-11-8-18(13-16(21)14-26-27)24(19-5-4-12-25-15-19)17-6-9-20(10-7-17)28(30)31/h6-11,13-14,19,25H,4-5,12,15H2,1-3H3
InChIKeyORGFRZIEOIEXCJ-UHFFFAOYSA-N
MW498.42 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate

tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate (PubChem CID 87898543) has the molecular formula C23H27AsN4O4 and a molecular weight of 498.42 g/mol. Its IUPAC name is tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate
PubChem CID87898543
Molecular FormulaC23H27AsN4O4
Molecular Weight498.42 g/mol
Exact Mass498.12
IUPAC Nametert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc([As](c3ccc([N+](=O)[O-])cc3)C3CCCNC3)ccc21
InChIInChI=1S/C23H27AsN4O4/c1-23(2,3)32-22(29)27-21-11-8-18(13-16(21)14-26-27)24(19-5-4-12-25-15-19)17-6-9-20(10-7-17)28(30)31/h6-11,13-14,19,25H,4-5,12,15H2,1-3H3
InChIKeyORGFRZIEOIEXCJ-UHFFFAOYSA-N
XLogP3.09
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate (CID 87898543) is tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc([As](c3ccc([N+](=O)[O-])cc3)C3CCCNC3)ccc21.
What is the InChIKey of tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate?
The InChIKey is ORGFRZIEOIEXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27AsN4O4/c1-23(2,3)32-22(29)27-21-11-8-18(13-16(21)14-26-27)24(19-5-4-12-25-15-19)17-6-9-20(10-7-17)28(30)31/h6-11,13-14,19,25H,4-5,12,15H2,1-3H3.
What are the key properties of tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate?
tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate has a molecular weight of 498.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate is sourced from PubChem (CID 87898543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).