sodium 3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate

C36H39N4NaO4S — CID 46843035

About sodium 3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate

sodium 3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 46843035) has the molecular formula C36H39N4NaO4S and a molecular weight of 646.79 g/mol. Its IUPAC name is sodium 3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: sodium 3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 46843035
• Molecular Formula: C36H39N4NaO4S
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.26
• IUPAC Name: sodium 3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate
• SMILES: COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)[O-])c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)nc1.[Na+]
• InChI: InChI=1S/C36H40N4O4S.Na/c1-23-8-13-26(37-18-23)22-44-27-14-15-30-29(16-27)32(45-35(2,3)4)31(17-36(5,6)34(41)42)40(30)21-24-9-11-25(12-10-24)33-38-19-28(43-7)20-39-33;/h8-16,18-20H,17,21-22H2,1-7H3,(H,41,42);/q;+1/p-1
• InChIKey: UFKVTMVFNCOIKU-UHFFFAOYSA-M
• XLogP: 3.65
• TPSA: 102.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium 3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate?

The IUPAC name of sodium 3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate (CID 46843035) is sodium 3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for sodium 3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate?

The canonical SMILES for sodium 3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate is COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)[O-])c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)nc1.[Na+].

What is the InChIKey of sodium 3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate?

The InChIKey is UFKVTMVFNCOIKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H40N4O4S.Na/c1-23-8-13-26(37-18-23)22-44-27-14-15-30-29(16-27)32(45-35(2,3)4)31(17-36(5,6)34(41)42)40(30)21-24-9-11-25(12-10-24)33-38-19-28(43-7)20-39-33;/h8-16,18-20H,17,21-22H2,1-7H3,(H,41,42);/q;+1/p-1.

What are the key properties of sodium 3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate?

sodium 3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 646.79 g/mol, XLogP of 3.65, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 46843035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).