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

C27H34BrFN2O3 — CID 138734193

IUPACtert-butyl N-[6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate
SMILESCN(CCCCCCOc1ccc(-c2cn(C)c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H34BrFN2O3/c1-27(2,3)34-26(32)30(4)14-8-6-7-9-15-33-20-11-13-21(24(29)17-20)23-18-31(5)25-16-19(28)10-12-22(23)25/h10-13,16-18H,6-9,14-15H2,1-5H3
InChIKeyBJNSUHFROPERMG-UHFFFAOYSA-N
MW533.48 g/mol
LogP7.55
Rot. Bonds9

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

tert-butyl N-[6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate (PubChem CID 138734193) has the molecular formula C27H34BrFN2O3 and a molecular weight of 533.48 g/mol. Its IUPAC name is tert-butyl N-[6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate
PubChem CID138734193
Molecular FormulaC27H34BrFN2O3
Molecular Weight533.48 g/mol
Exact Mass532.17
IUPAC Nametert-butyl N-[6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate
SMILESCN(CCCCCCOc1ccc(-c2cn(C)c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H34BrFN2O3/c1-27(2,3)34-26(32)30(4)14-8-6-7-9-15-33-20-11-13-21(24(29)17-20)23-18-31(5)25-16-19(28)10-12-22(23)25/h10-13,16-18H,6-9,14-15H2,1-5H3
InChIKeyBJNSUHFROPERMG-UHFFFAOYSA-N
XLogP7.55
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 57.55
H-Bond Donors ≤ 50
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-[6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate (CID 138734193) is tert-butyl N-[6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate is CN(CCCCCCOc1ccc(-c2cn(C)c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate?
The InChIKey is BJNSUHFROPERMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrFN2O3/c1-27(2,3)34-26(32)30(4)14-8-6-7-9-15-33-20-11-13-21(24(29)17-20)23-18-31(5)25-16-19(28)10-12-22(23)25/h10-13,16-18H,6-9,14-15H2,1-5H3.
What are the key properties of tert-butyl N-[6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate?
tert-butyl N-[6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate has a molecular weight of 533.48 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate is sourced from PubChem (CID 138734193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).