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

C30H30F3N3O3S — CID 59426401

IUPAC1-cyclopropylethyl 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)C4CC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C30H30F3N3O3S/c1-3-38-22-13-14-23-24(15-22)36(21-5-4-6-21)27(26(23)28-35-25(16-40-28)30(31,32)33)19-9-11-20(12-10-19)34-29(37)39-17(2)18-7-8-18/h9-18,21H,3-8H2,1-2H3,(H,34,37)
InChIKeyOKCZRZNKQXEWJH-UHFFFAOYSA-N
MW569.65 g/mol
LogP8.92
Rot. Bonds8

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

1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate (PubChem CID 59426401) has the molecular formula C30H30F3N3O3S and a molecular weight of 569.65 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate
PubChem CID59426401
Molecular FormulaC30H30F3N3O3S
Molecular Weight569.65 g/mol
Exact Mass569.20
IUPAC Name1-cyclopropylethyl 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)C4CC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C30H30F3N3O3S/c1-3-38-22-13-14-23-24(15-22)36(21-5-4-6-21)27(26(23)28-35-25(16-40-28)30(31,32)33)19-9-11-20(12-10-19)34-29(37)39-17(2)18-7-8-18/h9-18,21H,3-8H2,1-2H3,(H,34,37)
InChIKeyOKCZRZNKQXEWJH-UHFFFAOYSA-N
XLogP8.92
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate (CID 59426401) is 1-cyclopropylethyl 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 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-cyclopropylethyl 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)C4CC4)cc3)n(C3CCC3)c2c1.
What is the InChIKey of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate?
The InChIKey is OKCZRZNKQXEWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3S/c1-3-38-22-13-14-23-24(15-22)36(21-5-4-6-21)27(26(23)28-35-25(16-40-28)30(31,32)33)19-9-11-20(12-10-19)34-29(37)39-17(2)18-7-8-18/h9-18,21H,3-8H2,1-2H3,(H,34,37).
What are the key properties of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate?
1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate has a molecular weight of 569.65 g/mol, XLogP of 8.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59426401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).