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

C27H33BrFN3O4 — CID 138734228

IUPACtert-butyl 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
SMILESCn1nc(-c2ccc(OCCCOCC3CCCN3C(=O)OC(C)(C)C)cc2F)c2ccc(Br)cc21
InChIInChI=1S/C27H33BrFN3O4/c1-27(2,3)36-26(33)32-12-5-7-19(32)17-34-13-6-14-35-20-9-11-21(23(29)16-20)25-22-10-8-18(28)15-24(22)31(4)30-25/h8-11,15-16,19H,5-7,12-14,17H2,1-4H3
InChIKeyGIXMVOBEMZQNCD-UHFFFAOYSA-N
MW562.48 g/mol
LogP6.33
Rot. Bonds8

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

tert-butyl 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate (PubChem CID 138734228) has the molecular formula C27H33BrFN3O4 and a molecular weight of 562.48 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
PubChem CID138734228
Molecular FormulaC27H33BrFN3O4
Molecular Weight562.48 g/mol
Exact Mass561.16
IUPAC Nametert-butyl 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
SMILESCn1nc(-c2ccc(OCCCOCC3CCCN3C(=O)OC(C)(C)C)cc2F)c2ccc(Br)cc21
InChIInChI=1S/C27H33BrFN3O4/c1-27(2,3)36-26(33)32-12-5-7-19(32)17-34-13-6-14-35-20-9-11-21(23(29)16-20)25-22-10-8-18(28)15-24(22)31(4)30-25/h8-11,15-16,19H,5-7,12-14,17H2,1-4H3
InChIKeyGIXMVOBEMZQNCD-UHFFFAOYSA-N
XLogP6.33
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.48
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate (CID 138734228) is tert-butyl 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate is Cn1nc(-c2ccc(OCCCOCC3CCCN3C(=O)OC(C)(C)C)cc2F)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is GIXMVOBEMZQNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrFN3O4/c1-27(2,3)36-26(33)32-12-5-7-19(32)17-34-13-6-14-35-20-9-11-21(23(29)16-20)25-22-10-8-18(28)15-24(22)31(4)30-25/h8-11,15-16,19H,5-7,12-14,17H2,1-4H3.
What are the key properties of tert-butyl 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 562.48 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138734228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).