tert-butyl N-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate

C26H32BrFN2O3 — CID 138734391

IUPACtert-butyl N-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate
SMILESCN(CCCCCCOc1ccc(-c2c[nH]c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32BrFN2O3/c1-26(2,3)33-25(31)30(4)13-7-5-6-8-14-32-19-10-12-20(23(28)16-19)22-17-29-24-15-18(27)9-11-21(22)24/h9-12,15-17,29H,5-8,13-14H2,1-4H3
InChIKeyWZODCCREQKZDHB-UHFFFAOYSA-N
MW519.46 g/mol
LogP7.54
Rot. Bonds9

About tert-butyl N-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate

tert-butyl N-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate (PubChem CID 138734391) has the molecular formula C26H32BrFN2O3 and a molecular weight of 519.46 g/mol. Its IUPAC name is tert-butyl N-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate
PubChem CID138734391
Molecular FormulaC26H32BrFN2O3
Molecular Weight519.46 g/mol
Exact Mass518.16
IUPAC Nametert-butyl N-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate
SMILESCN(CCCCCCOc1ccc(-c2c[nH]c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32BrFN2O3/c1-26(2,3)33-25(31)30(4)13-7-5-6-8-14-32-19-10-12-20(23(28)16-19)22-17-29-24-15-18(27)9-11-21(22)24/h9-12,15-17,29H,5-8,13-14H2,1-4H3
InChIKeyWZODCCREQKZDHB-UHFFFAOYSA-N
XLogP7.54
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.46
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate (CID 138734391) is tert-butyl N-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate is CN(CCCCCCOc1ccc(-c2c[nH]c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate?
The InChIKey is WZODCCREQKZDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrFN2O3/c1-26(2,3)33-25(31)30(4)13-7-5-6-8-14-32-19-10-12-20(23(28)16-19)22-17-29-24-15-18(27)9-11-21(22)24/h9-12,15-17,29H,5-8,13-14H2,1-4H3.
What are the key properties of tert-butyl N-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate?
tert-butyl N-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate has a molecular weight of 519.46 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-(6-bromo-1H-indol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate is sourced from PubChem (CID 138734391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).