ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate

C40H47N3O4S — CID 52934126

About ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate

ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 52934126) has the molecular formula C40H47N3O4S and a molecular weight of 665.90 g/mol. Its IUPAC name is ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 52934126
• Molecular Formula: C40H47N3O4S
• Molecular Weight: 665.90 g/mol
• Exact Mass: 665.33
• IUPAC Name: ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate
• SMILES: CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccc(C)cn3)ccc2n1Cc1ccc(-c2ccc(OCC)nc2)cc1
• InChI: InChI=1S/C40H47N3O4S/c1-9-45-36-20-16-30(24-42-36)29-14-12-28(13-15-29)25-43-34-19-18-32(47-26-31-17-11-27(3)23-41-31)21-33(34)37(48-39(4,5)6)35(43)22-40(7,8)38(44)46-10-2/h11-21,23-24H,9-10,22,25-26H2,1-8H3
• InChIKey: HADVEZZVQKYIHU-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 75.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.90
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate (CID 52934126) is ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate.

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

The canonical SMILES for ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccc(C)cn3)ccc2n1Cc1ccc(-c2ccc(OCC)nc2)cc1.

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

The InChIKey is HADVEZZVQKYIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O4S/c1-9-45-36-20-16-30(24-42-36)29-14-12-28(13-15-29)25-43-34-19-18-32(47-26-31-17-11-27(3)23-41-31)21-33(34)37(48-39(4,5)6)35(43)22-40(7,8)38(44)46-10-2/h11-21,23-24H,9-10,22,25-26H2,1-8H3.

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

ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 665.90 g/mol, XLogP of 9.46, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 52934126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).