tert-butyl N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate

C30H33BrFN3O3 — CID 138734162

IUPACtert-butyl N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate
SMILESCN(CCCCOc1ccccc1-c1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H33BrFN3O3/c1-30(2,3)38-29(36)34(4)16-8-9-17-37-27-11-7-6-10-22(27)20-12-14-23(25(32)18-20)28-24-15-13-21(31)19-26(24)35(5)33-28/h6-7,10-15,18-19H,8-9,16-17H2,1-5H3
InChIKeyGPOFEZLSNJKTRP-UHFFFAOYSA-N
MW582.51 g/mol
LogP7.83
Rot. Bonds8

About tert-butyl N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate

tert-butyl N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate (PubChem CID 138734162) has the molecular formula C30H33BrFN3O3 and a molecular weight of 582.51 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate
PubChem CID138734162
Molecular FormulaC30H33BrFN3O3
Molecular Weight582.51 g/mol
Exact Mass581.17
IUPAC Nametert-butyl N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate
SMILESCN(CCCCOc1ccccc1-c1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H33BrFN3O3/c1-30(2,3)38-29(36)34(4)16-8-9-17-37-27-11-7-6-10-22(27)20-12-14-23(25(32)18-20)28-24-15-13-21(31)19-26(24)35(5)33-28/h6-7,10-15,18-19H,8-9,16-17H2,1-5H3
InChIKeyGPOFEZLSNJKTRP-UHFFFAOYSA-N
XLogP7.83
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.51
LogP ≤ 57.83
H-Bond Donors ≤ 50
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 N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate (CID 138734162) is tert-butyl N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate is CN(CCCCOc1ccccc1-c1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate?
The InChIKey is GPOFEZLSNJKTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrFN3O3/c1-30(2,3)38-29(36)34(4)16-8-9-17-37-27-11-7-6-10-22(27)20-12-14-23(25(32)18-20)28-24-15-13-21(31)19-26(24)35(5)33-28/h6-7,10-15,18-19H,8-9,16-17H2,1-5H3.
What are the key properties of tert-butyl N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate?
tert-butyl N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate has a molecular weight of 582.51 g/mol, XLogP of 7.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenyl]phenoxy]butyl]-N-methylcarbamate is sourced from PubChem (CID 138734162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).