tert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate

C28H37FN4O6 — CID 67330713

IUPACtert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(CC(O)c3ccc(F)c(N)c3)C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C28H37FN4O6/c1-17-20-10-9-19(15-23(20)33(31-17)26(36)39-28(5,6)7)37-13-12-32(25(35)38-27(2,3)4)16-24(34)18-8-11-21(29)22(30)14-18/h8-11,14-15,24,34H,12-13,16,30H2,1-7H3
InChIKeyDWQMMXYQUHNSJJ-UHFFFAOYSA-N
MW544.62 g/mol
LogP5.20
Rot. Bonds7

About tert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate

tert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate (PubChem CID 67330713) has the molecular formula C28H37FN4O6 and a molecular weight of 544.62 g/mol. Its IUPAC name is tert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate
PubChem CID67330713
Molecular FormulaC28H37FN4O6
Molecular Weight544.62 g/mol
Exact Mass544.27
IUPAC Nametert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(CC(O)c3ccc(F)c(N)c3)C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C28H37FN4O6/c1-17-20-10-9-19(15-23(20)33(31-17)26(36)39-28(5,6)7)37-13-12-32(25(35)38-27(2,3)4)16-24(34)18-8-11-21(29)22(30)14-18/h8-11,14-15,24,34H,12-13,16,30H2,1-7H3
InChIKeyDWQMMXYQUHNSJJ-UHFFFAOYSA-N
XLogP5.20
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate?
The IUPAC name of tert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate (CID 67330713) is tert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(CC(O)c3ccc(F)c(N)c3)C(=O)OC(C)(C)C)ccc12.
What is the InChIKey of tert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate?
The InChIKey is DWQMMXYQUHNSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O6/c1-17-20-10-9-19(15-23(20)33(31-17)26(36)39-28(5,6)7)37-13-12-32(25(35)38-27(2,3)4)16-24(34)18-8-11-21(29)22(30)14-18/h8-11,14-15,24,34H,12-13,16,30H2,1-7H3.
What are the key properties of tert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate?
tert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate has a molecular weight of 544.62 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate is sourced from PubChem (CID 67330713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).