3-[3-tert-butylsulfanyl-1-[[4-[2-methyl-3-(pyridin-2-ylmethyl)imidazol-4-yl]phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

C40H43N5O3S — CID 66614503

About 3-[3-tert-butylsulfanyl-1-[[4-[2-methyl-3-(pyridin-2-ylmethyl)imidazol-4-yl]phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-tert-butylsulfanyl-1-[[4-[2-methyl-3-(pyridin-2-ylmethyl)imidazol-4-yl]phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 66614503) has the molecular formula C40H43N5O3S and a molecular weight of 673.88 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[[4-[2-methyl-3-(pyridin-2-ylmethyl)imidazol-4-yl]phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-1-[[4-[2-methyl-3-(pyridin-2-ylmethyl)imidazol-4-yl]phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 66614503
• Molecular Formula: C40H43N5O3S
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.31
• IUPAC Name: 3-[3-tert-butylsulfanyl-1-[[4-[2-methyl-3-(pyridin-2-ylmethyl)imidazol-4-yl]phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: Cc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)n1Cc1ccccn1
• InChI: InChI=1S/C40H43N5O3S/c1-27-43-23-36(44(27)25-30-11-7-9-19-41-30)29-15-13-28(14-16-29)24-45-34-18-17-32(48-26-31-12-8-10-20-42-31)21-33(34)37(49-39(2,3)4)35(45)22-40(5,6)38(46)47/h7-21,23H,22,24-26H2,1-6H3,(H,46,47)
• InChIKey: YSRLTVQTPZTQLQ-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 95.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.88
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-[2-methyl-3-(pyridin-2-ylmethyl)imidazol-4-yl]phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (CID 66614503) is 3-[3-tert-butylsulfanyl-1-[[4-[2-methyl-3-(pyridin-2-ylmethyl)imidazol-4-yl]phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[[4-[2-methyl-3-(pyridin-2-ylmethyl)imidazol-4-yl]phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is Cc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)n1Cc1ccccn1.

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

The InChIKey is YSRLTVQTPZTQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N5O3S/c1-27-43-23-36(44(27)25-30-11-7-9-19-41-30)29-15-13-28(14-16-29)24-45-34-18-17-32(48-26-31-12-8-10-20-42-31)21-33(34)37(49-39(2,3)4)35(45)22-40(5,6)38(46)47/h7-21,23H,22,24-26H2,1-6H3,(H,46,47).

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

3-[3-tert-butylsulfanyl-1-[[4-[2-methyl-3-(pyridin-2-ylmethyl)imidazol-4-yl]phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 673.88 g/mol, XLogP of 8.82, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butylsulfanyl-1-[[4-[2-methyl-3-(pyridin-2-ylmethyl)imidazol-4-yl]phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 66614503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).