3-[3-(4-butyloctylsulfanyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

C45H57N3O4S — CID 91099215

About 3-[3-(4-butyloctylsulfanyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-(4-butyloctylsulfanyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 91099215) has the molecular formula C45H57N3O4S and a molecular weight of 736.04 g/mol. Its IUPAC name is 3-[3-(4-butyloctylsulfanyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-(4-butyloctylsulfanyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 91099215
• Molecular Formula: C45H57N3O4S
• Molecular Weight: 736.04 g/mol
• Exact Mass: 735.41
• IUPAC Name: 3-[3-(4-butyloctylsulfanyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CCCCC(CCCC)CCCSc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ccc(OCC)nc3)cc2)c2ccc(OCc3ccccn3)cc12
• InChI: InChI=1S/C45H57N3O4S/c1-6-9-14-33(15-10-7-2)16-13-27-53-43-39-28-38(52-32-37-17-11-12-26-46-37)23-24-40(39)48(41(43)29-45(4,5)44(49)50)31-34-18-20-35(21-19-34)36-22-25-42(47-30-36)51-8-3/h11-12,17-26,28,30,33H,6-10,13-16,27,29,31-32H2,1-5H3,(H,49,50)
• InChIKey: QGBYOGDUCFBZLP-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.04
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butyloctylsulfanyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-(4-butyloctylsulfanyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (CID 91099215) is 3-[3-(4-butyloctylsulfanyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-(4-butyloctylsulfanyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-(4-butyloctylsulfanyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is CCCCC(CCCC)CCCSc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ccc(OCC)nc3)cc2)c2ccc(OCc3ccccn3)cc12.

What is the InChIKey of 3-[3-(4-butyloctylsulfanyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is QGBYOGDUCFBZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N3O4S/c1-6-9-14-33(15-10-7-2)16-13-27-53-43-39-28-38(52-32-37-17-11-12-26-46-37)23-24-40(39)48(41(43)29-45(4,5)44(49)50)31-34-18-20-35(21-19-34)36-22-25-42(47-30-36)51-8-3/h11-12,17-26,28,30,33H,6-10,13-16,27,29,31-32H2,1-5H3,(H,49,50).

What are the key properties of 3-[3-(4-butyloctylsulfanyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

3-[3-(4-butyloctylsulfanyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 736.04 g/mol, XLogP of 11.65, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-butyloctylsulfanyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 91099215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).