2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane;methyl 3-[[2-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]-5,7-dimethylindol-1-yl]methyl]benzoate

C39H42BrN3O5S — CID 174453310

About 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane;methyl 3-[[2-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]-5,7-dimethylindol-1-yl]methyl]benzoate

2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane;methyl 3-[[2-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]-5,7-dimethylindol-1-yl]methyl]benzoate (PubChem CID 174453310) has the molecular formula C39H42BrN3O5S and a molecular weight of 744.75 g/mol. Its IUPAC name is 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane;methyl 3-[[2-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]-5,7-dimethylindol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane;methyl 3-[[2-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]-5,7-dimethylindol-1-yl]methyl]benzoate
• PubChem CID: 174453310
• Molecular Formula: C39H42BrN3O5S
• Molecular Weight: 744.75 g/mol
• Exact Mass: 743.20
• IUPAC Name: 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane;methyl 3-[[2-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]-5,7-dimethylindol-1-yl]methyl]benzoate
• SMILES: CCc1csc(NC(=O)c2cc3cc(C)cc(C)c3n2Cc2cccc(C(=O)OC)c2)n1.COc1cc(OC)c(C2CCC3CC32)cc1Br
• InChI: InChI=1S/C25H25N3O3S.C14H17BrO2/c1-5-20-14-32-25(26-20)27-23(29)21-12-19-10-15(2)9-16(3)22(19)28(21)13-17-7-6-8-18(11-17)24(30)31-4;1-16-13-7-14(17-2)12(15)6-11(13)9-4-3-8-5-10(8)9/h6-12,14H,5,13H2,1-4H3,(H,26,27,29);6-10H,3-5H2,1-2H3
• InChIKey: RBWROECJBNTWTB-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.75
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane;methyl 3-[[2-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]-5,7-dimethylindol-1-yl]methyl]benzoate?

The IUPAC name of 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane;methyl 3-[[2-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]-5,7-dimethylindol-1-yl]methyl]benzoate (CID 174453310) is 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane;methyl 3-[[2-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]-5,7-dimethylindol-1-yl]methyl]benzoate.

What is the SMILES notation for 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane;methyl 3-[[2-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]-5,7-dimethylindol-1-yl]methyl]benzoate?

The canonical SMILES for 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane;methyl 3-[[2-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]-5,7-dimethylindol-1-yl]methyl]benzoate is CCc1csc(NC(=O)c2cc3cc(C)cc(C)c3n2Cc2cccc(C(=O)OC)c2)n1.COc1cc(OC)c(C2CCC3CC32)cc1Br.

What is the InChIKey of 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane;methyl 3-[[2-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]-5,7-dimethylindol-1-yl]methyl]benzoate?

The InChIKey is RBWROECJBNTWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S.C14H17BrO2/c1-5-20-14-32-25(26-20)27-23(29)21-12-19-10-15(2)9-16(3)22(19)28(21)13-17-7-6-8-18(11-17)24(30)31-4;1-16-13-7-14(17-2)12(15)6-11(13)9-4-3-8-5-10(8)9/h6-12,14H,5,13H2,1-4H3,(H,26,27,29);6-10H,3-5H2,1-2H3.

What are the key properties of 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane;methyl 3-[[2-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]-5,7-dimethylindol-1-yl]methyl]benzoate?

2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane;methyl 3-[[2-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]-5,7-dimethylindol-1-yl]methyl]benzoate has a molecular weight of 744.75 g/mol, XLogP of 9.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane;methyl 3-[[2-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]-5,7-dimethylindol-1-yl]methyl]benzoate is sourced from PubChem (CID 174453310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).