3-[3-tert-butylsulfanyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

C32H35N3O3S3 — CID 66612341

About 3-[3-tert-butylsulfanyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-tert-butylsulfanyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 66612341) has the molecular formula C32H35N3O3S3 and a molecular weight of 605.85 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 66612341
• Molecular Formula: C32H35N3O3S3
• Molecular Weight: 605.85 g/mol
• Exact Mass: 605.18
• IUPAC Name: 3-[3-tert-butylsulfanyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: Cc1nc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3nccs3)cc2)cs1
• InChI: InChI=1S/C32H35N3O3S3/c1-20-34-23(19-40-20)18-38-24-11-12-26-25(15-24)28(41-31(2,3)4)27(16-32(5,6)30(36)37)35(26)17-21-7-9-22(10-8-21)29-33-13-14-39-29/h7-15,19H,16-18H2,1-6H3,(H,36,37)
• InChIKey: HEBUXUAXAZLCFY-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.85
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-tert-butylsulfanyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 66612341) is 3-[3-tert-butylsulfanyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-tert-butylsulfanyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-tert-butylsulfanyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is Cc1nc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3nccs3)cc2)cs1.

What is the InChIKey of 3-[3-tert-butylsulfanyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is HEBUXUAXAZLCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3S3/c1-20-34-23(19-40-20)18-38-24-11-12-26-25(15-24)28(41-31(2,3)4)27(16-32(5,6)30(36)37)35(26)17-21-7-9-22(10-8-21)29-33-13-14-39-29/h7-15,19H,16-18H2,1-6H3,(H,36,37).

What are the key properties of 3-[3-tert-butylsulfanyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?

3-[3-tert-butylsulfanyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 605.85 g/mol, XLogP of 8.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butylsulfanyl-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 66612341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).