tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate

C29H30ClFN4O6 — CID 59370768

IUPACtert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Cl)c2ccc(OCCN(Cc3ccccc3)C[C@H](O)c3ccc(F)c([N+](=O)[O-])c3)cc21
InChIInChI=1S/C29H30ClFN4O6/c1-29(2,3)41-28(37)34-24-16-21(10-11-22(24)27(30)32-34)40-14-13-33(17-19-7-5-4-6-8-19)18-26(36)20-9-12-23(31)25(15-20)35(38)39/h4-12,15-16,26,36H,13-14,17-18H2,1-3H3/t26-/m0/s1
InChIKeyFLUWXBSXVBUSTG-SANMLTNESA-N
MW585.03 g/mol
LogP6.13
Rot. Bonds10

About tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate

tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate (PubChem CID 59370768) has the molecular formula C29H30ClFN4O6 and a molecular weight of 585.03 g/mol. Its IUPAC name is tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate
PubChem CID59370768
Molecular FormulaC29H30ClFN4O6
Molecular Weight585.03 g/mol
Exact Mass584.18
IUPAC Nametert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Cl)c2ccc(OCCN(Cc3ccccc3)C[C@H](O)c3ccc(F)c([N+](=O)[O-])c3)cc21
InChIInChI=1S/C29H30ClFN4O6/c1-29(2,3)41-28(37)34-24-16-21(10-11-22(24)27(30)32-34)40-14-13-33(17-19-7-5-4-6-8-19)18-26(36)20-9-12-23(31)25(15-20)35(38)39/h4-12,15-16,26,36H,13-14,17-18H2,1-3H3/t26-/m0/s1
InChIKeyFLUWXBSXVBUSTG-SANMLTNESA-N
XLogP6.13
TPSA119.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.03
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate?
The IUPAC name of tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate (CID 59370768) is tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(Cl)c2ccc(OCCN(Cc3ccccc3)C[C@H](O)c3ccc(F)c([N+](=O)[O-])c3)cc21.
What is the InChIKey of tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate?
The InChIKey is FLUWXBSXVBUSTG-SANMLTNESA-N. The full InChI is InChI=1S/C29H30ClFN4O6/c1-29(2,3)41-28(37)34-24-16-21(10-11-22(24)27(30)32-34)40-14-13-33(17-19-7-5-4-6-8-19)18-26(36)20-9-12-23(31)25(15-20)35(38)39/h4-12,15-16,26,36H,13-14,17-18H2,1-3H3/t26-/m0/s1.
What are the key properties of tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate?
tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate has a molecular weight of 585.03 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-chloroindazole-1-carboxylate is sourced from PubChem (CID 59370768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).