propan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate

C28H28F3N3O3S — CID 59425657

IUPACpropan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate
SMILESCCOc1ccc2c(-c3nc(C(F)(F)F)cs3)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C28H28F3N3O3S/c1-4-36-20-12-13-21-22(14-20)34(19-6-5-7-19)25(24(21)26-33-23(15-38-26)28(29,30)31)17-8-10-18(11-9-17)32-27(35)37-16(2)3/h8-16,19H,4-7H2,1-3H3,(H,32,35)
InChIKeyNLRVSNVJSIUHRW-UHFFFAOYSA-N
MW543.61 g/mol
LogP8.53
Rot. Bonds7

About propan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate (PubChem CID 59425657) has the molecular formula C28H28F3N3O3S and a molecular weight of 543.61 g/mol. Its IUPAC name is propan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate
PubChem CID59425657
Molecular FormulaC28H28F3N3O3S
Molecular Weight543.61 g/mol
Exact Mass543.18
IUPAC Namepropan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate
SMILESCCOc1ccc2c(-c3nc(C(F)(F)F)cs3)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C28H28F3N3O3S/c1-4-36-20-12-13-21-22(14-20)34(19-6-5-7-19)25(24(21)26-33-23(15-38-26)28(29,30)31)17-8-10-18(11-9-17)32-27(35)37-16(2)3/h8-16,19H,4-7H2,1-3H3,(H,32,35)
InChIKeyNLRVSNVJSIUHRW-UHFFFAOYSA-N
XLogP8.53
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate (CID 59425657) is propan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate is CCOc1ccc2c(-c3nc(C(F)(F)F)cs3)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1.
What is the InChIKey of propan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate?
The InChIKey is NLRVSNVJSIUHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3S/c1-4-36-20-12-13-21-22(14-20)34(19-6-5-7-19)25(24(21)26-33-23(15-38-26)28(29,30)31)17-8-10-18(11-9-17)32-27(35)37-16(2)3/h8-16,19H,4-7H2,1-3H3,(H,32,35).
What are the key properties of propan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate has a molecular weight of 543.61 g/mol, XLogP of 8.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).