2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid

C33H39N3O5S — CID 90997060

About 2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid

2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid (PubChem CID 90997060) has the molecular formula C33H39N3O5S and a molecular weight of 589.76 g/mol. Its IUPAC name is 2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid
• PubChem CID: 90997060
• Molecular Formula: C33H39N3O5S
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.26
• IUPAC Name: 2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid
• SMILES: COc1cc(C2CCC(CCc3csc(NC(=O)c4c(C)c5cc(C)ccc5n4CC(=O)O)n3)CC2)c(OC)cc1C
• InChI: InChI=1S/C33H39N3O5S/c1-19-6-13-27-25(14-19)21(3)31(36(27)17-30(37)38)32(39)35-33-34-24(18-42-33)12-9-22-7-10-23(11-8-22)26-16-28(40-4)20(2)15-29(26)41-5/h6,13-16,18,22-23H,7-12,17H2,1-5H3,(H,37,38)(H,34,35,39)
• InChIKey: YXLOGUZBEHEFNB-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid?

The IUPAC name of 2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid (CID 90997060) is 2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid.

What is the SMILES notation for 2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid?

The canonical SMILES for 2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid is COc1cc(C2CCC(CCc3csc(NC(=O)c4c(C)c5cc(C)ccc5n4CC(=O)O)n3)CC2)c(OC)cc1C.

What is the InChIKey of 2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid?

The InChIKey is YXLOGUZBEHEFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5S/c1-19-6-13-27-25(14-19)21(3)31(36(27)17-30(37)38)32(39)35-33-34-24(18-42-33)12-9-22-7-10-23(11-8-22)26-16-28(40-4)20(2)15-29(26)41-5/h6,13-16,18,22-23H,7-12,17H2,1-5H3,(H,37,38)(H,34,35,39).

What are the key properties of 2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid?

2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid has a molecular weight of 589.76 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[2-[4-(2,5-dimethoxy-4-methylphenyl)cyclohexyl]ethyl]-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid is sourced from PubChem (CID 90997060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).