tert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate

C24H29BrFN3O3 — CID 138734289

IUPACtert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate
SMILESCN(CCCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29BrFN3O3/c1-24(2,3)32-23(30)29(4)12-6-5-7-13-31-17-9-11-18(20(26)15-17)22-19-10-8-16(25)14-21(19)27-28-22/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,27,28)
InChIKeyIHEIODXUXUCYBG-UHFFFAOYSA-N
MW506.42 g/mol
LogP6.55
Rot. Bonds8

About tert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate

tert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate (PubChem CID 138734289) has the molecular formula C24H29BrFN3O3 and a molecular weight of 506.42 g/mol. Its IUPAC name is tert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate
PubChem CID138734289
Molecular FormulaC24H29BrFN3O3
Molecular Weight506.42 g/mol
Exact Mass505.14
IUPAC Nametert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate
SMILESCN(CCCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29BrFN3O3/c1-24(2,3)32-23(30)29(4)12-6-5-7-13-31-17-9-11-18(20(26)15-17)22-19-10-8-16(25)14-21(19)27-28-22/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,27,28)
InChIKeyIHEIODXUXUCYBG-UHFFFAOYSA-N
XLogP6.55
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.42
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate (CID 138734289) is tert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate is CN(CCCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate?
The InChIKey is IHEIODXUXUCYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrFN3O3/c1-24(2,3)32-23(30)29(4)12-6-5-7-13-31-17-9-11-18(20(26)15-17)22-19-10-8-16(25)14-21(19)27-28-22/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate?
tert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate has a molecular weight of 506.42 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate is sourced from PubChem (CID 138734289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).