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Tert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate

C28H36BrFN6O3 — CID 167815891

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(c2cn(C3CCC(NC(=O)c4cc5c(F)ccc(Br)c5[nH]4)CC3)nn2)CC1
InChIInChI=1S/C28H36BrFN6O3/c1-28(2,3)39-27(38)32-18-6-4-16(5-7-18)24-15-36(35-34-24)19-10-8-17(9-11-19)31-26(37)23-14-20-22(30)13-12-21(29)25(20)33-23/h12-19,33H,4-11H2,1-3H3,(H,31,37)(H,32,38)
InChIKeyBRTNRDMLCGFLFK-UHFFFAOYSA-N
MW603.54 g/mol
LogP6.13
Rot. Bonds5

About Tert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate

Tert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate (PubChem CID 167815891) has the molecular formula C28H36BrFN6O3 and a molecular weight of 603.54 g/mol. Its IUPAC name is tert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate
PubChem CID167815891
Molecular FormulaC28H36BrFN6O3
Molecular Weight603.54 g/mol
Exact Mass602.20
IUPAC Nametert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(c2cn(C3CCC(NC(=O)c4cc5c(F)ccc(Br)c5[nH]4)CC3)nn2)CC1
InChIInChI=1S/C28H36BrFN6O3/c1-28(2,3)39-27(38)32-18-6-4-16(5-7-18)24-15-36(35-34-24)19-10-8-17(9-11-19)31-26(37)23-14-20-22(30)13-12-21(29)25(20)33-23/h12-19,33H,4-11H2,1-3H3,(H,31,37)(H,32,38)
InChIKeyBRTNRDMLCGFLFK-UHFFFAOYSA-N
XLogP6.13
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.54
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate?
The IUPAC name of Tert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate (CID 167815891) is tert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate.
What is the SMILES notation for Tert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate?
The canonical SMILES for Tert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(c2cn(C3CCC(NC(=O)c4cc5c(F)ccc(Br)c5[nH]4)CC3)nn2)CC1.
What is the InChIKey of Tert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate?
The InChIKey is BRTNRDMLCGFLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BrFN6O3/c1-28(2,3)39-27(38)32-18-6-4-16(5-7-18)24-15-36(35-34-24)19-10-8-17(9-11-19)31-26(37)23-14-20-22(30)13-12-21(29)25(20)33-23/h12-19,33H,4-11H2,1-3H3,(H,31,37)(H,32,38).
What are the key properties of Tert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate?
Tert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate has a molecular weight of 603.54 g/mol, XLogP of 6.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate is sourced from PubChem (CID 167815891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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