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

C30H33FN4O6 — CID 59373790

IUPACtert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(Cc3ccccc3)C[C@H](O)c3ccc(F)c([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C30H33FN4O6/c1-20-24-12-11-23(17-26(24)34(32-20)29(37)41-30(2,3)4)40-15-14-33(18-21-8-6-5-7-9-21)19-28(36)22-10-13-25(31)27(16-22)35(38)39/h5-13,16-17,28,36H,14-15,18-19H2,1-4H3/t28-/m0/s1
InChIKeyXSXHSRUDHOOMLK-NDEPHWFRSA-N
MW564.61 g/mol
LogP5.79
Rot. Bonds10

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

tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methylindazole-1-carboxylate (PubChem CID 59373790) has the molecular formula C30H33FN4O6 and a molecular weight of 564.61 g/mol. Its IUPAC name is tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methylindazole-1-carboxylate
PubChem CID59373790
Molecular FormulaC30H33FN4O6
Molecular Weight564.61 g/mol
Exact Mass564.24
IUPAC Nametert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(Cc3ccccc3)C[C@H](O)c3ccc(F)c([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C30H33FN4O6/c1-20-24-12-11-23(17-26(24)34(32-20)29(37)41-30(2,3)4)40-15-14-33(18-21-8-6-5-7-9-21)19-28(36)22-10-13-25(31)27(16-22)35(38)39/h5-13,16-17,28,36H,14-15,18-19H2,1-4H3/t28-/m0/s1
InChIKeyXSXHSRUDHOOMLK-NDEPHWFRSA-N
XLogP5.79
TPSA119.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.79
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-methylindazole-1-carboxylate?
The IUPAC name of tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methylindazole-1-carboxylate (CID 59373790) is tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methylindazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(Cc3ccccc3)C[C@H](O)c3ccc(F)c([N+](=O)[O-])c3)ccc12.
What is the InChIKey of tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methylindazole-1-carboxylate?
The InChIKey is XSXHSRUDHOOMLK-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33FN4O6/c1-20-24-12-11-23(17-26(24)34(32-20)29(37)41-30(2,3)4)40-15-14-33(18-21-8-6-5-7-9-21)19-28(36)22-10-13-25(31)27(16-22)35(38)39/h5-13,16-17,28,36H,14-15,18-19H2,1-4H3/t28-/m0/s1.
What are the key properties of tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methylindazole-1-carboxylate?
tert-butyl 6-[2-[benzyl-[(2R)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methylindazole-1-carboxylate has a molecular weight of 564.61 g/mol, XLogP of 5.79, 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-methylindazole-1-carboxylate is sourced from PubChem (CID 59373790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).