3-[3-tert-butylsulfanyl-5-[(2,5-dimethylpyrazol-3-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

C36H42N4O4S — CID 56850253

About 3-[3-tert-butylsulfanyl-5-[(2,5-dimethylpyrazol-3-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-tert-butylsulfanyl-5-[(2,5-dimethylpyrazol-3-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 56850253) has the molecular formula C36H42N4O4S and a molecular weight of 626.82 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-5-[(2,5-dimethylpyrazol-3-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-5-[(2,5-dimethylpyrazol-3-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 56850253
• Molecular Formula: C36H42N4O4S
• Molecular Weight: 626.82 g/mol
• Exact Mass: 626.29
• IUPAC Name: 3-[3-tert-butylsulfanyl-5-[(2,5-dimethylpyrazol-3-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc(C)nn5C)ccc43)cc2)cn1
• InChI: InChI=1S/C36H42N4O4S/c1-23-17-27(39(7)38-23)22-44-28-14-15-30-29(18-28)33(45-35(2,3)4)31(19-36(5,6)34(41)42)40(30)21-24-9-11-25(12-10-24)26-13-16-32(43-8)37-20-26/h9-18,20H,19,21-22H2,1-8H3,(H,41,42)
• InChIKey: SHRAXZCSUMGPKU-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 91.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.82
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-5-[(2,5-dimethylpyrazol-3-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-tert-butylsulfanyl-5-[(2,5-dimethylpyrazol-3-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 56850253) is 3-[3-tert-butylsulfanyl-5-[(2,5-dimethylpyrazol-3-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-tert-butylsulfanyl-5-[(2,5-dimethylpyrazol-3-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-tert-butylsulfanyl-5-[(2,5-dimethylpyrazol-3-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc(C)nn5C)ccc43)cc2)cn1.

What is the InChIKey of 3-[3-tert-butylsulfanyl-5-[(2,5-dimethylpyrazol-3-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is SHRAXZCSUMGPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4S/c1-23-17-27(39(7)38-23)22-44-28-14-15-30-29(18-28)33(45-35(2,3)4)31(19-36(5,6)34(41)42)40(30)21-24-9-11-25(12-10-24)26-13-16-32(43-8)37-20-26/h9-18,20H,19,21-22H2,1-8H3,(H,41,42).

What are the key properties of 3-[3-tert-butylsulfanyl-5-[(2,5-dimethylpyrazol-3-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?

3-[3-tert-butylsulfanyl-5-[(2,5-dimethylpyrazol-3-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 626.82 g/mol, XLogP of 7.93, 11 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-[(2,5-dimethylpyrazol-3-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 56850253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).