tert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate

C26H31BrFN3O4 — CID 138734242

IUPACtert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C26H31BrFN3O4/c1-26(2,3)35-25(32)31-11-4-6-18(31)16-33-12-5-13-34-19-8-10-20(22(28)15-19)24-21-9-7-17(27)14-23(21)29-30-24/h7-10,14-15,18H,4-6,11-13,16H2,1-3H3,(H,29,30)
InChIKeyBMWINELADRGVBF-UHFFFAOYSA-N
MW548.45 g/mol
LogP6.32
Rot. Bonds8

About tert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate (PubChem CID 138734242) has the molecular formula C26H31BrFN3O4 and a molecular weight of 548.45 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
PubChem CID138734242
Molecular FormulaC26H31BrFN3O4
Molecular Weight548.45 g/mol
Exact Mass547.15
IUPAC Nametert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C26H31BrFN3O4/c1-26(2,3)35-25(32)31-11-4-6-18(31)16-33-12-5-13-34-19-8-10-20(22(28)15-19)24-21-9-7-17(27)14-23(21)29-30-24/h7-10,14-15,18H,4-6,11-13,16H2,1-3H3,(H,29,30)
InChIKeyBMWINELADRGVBF-UHFFFAOYSA-N
XLogP6.32
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate (CID 138734242) is tert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of tert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is BMWINELADRGVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrFN3O4/c1-26(2,3)35-25(32)31-11-4-6-18(31)16-33-12-5-13-34-19-8-10-20(22(28)15-19)24-21-9-7-17(27)14-23(21)29-30-24/h7-10,14-15,18H,4-6,11-13,16H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 548.45 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138734242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).