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

C37H41N3O4S — CID 59248884

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

methyl 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 59248884) has the molecular formula C37H41N3O4S and a molecular weight of 623.82 g/mol. Its IUPAC name is methyl 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 59248884
• Molecular Formula: C37H41N3O4S
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.28
• IUPAC Name: methyl 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccccn3)ccc2n1Cc1ccc(-c2ccc(OC)nc2)cc1
• InChI: InChI=1S/C37H41N3O4S/c1-36(2,3)45-34-30-20-29(44-24-28-10-8-9-19-38-28)16-17-31(30)40(32(34)21-37(4,5)35(41)43-7)23-25-11-13-26(14-12-25)27-15-18-33(42-6)39-22-27/h8-20,22H,21,23-24H2,1-7H3
• InChIKey: GRZUHWLJOHZDFL-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 75.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (CID 59248884) is methyl 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.

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

The canonical SMILES for methyl 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccccn3)ccc2n1Cc1ccc(-c2ccc(OC)nc2)cc1.

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

The InChIKey is GRZUHWLJOHZDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O4S/c1-36(2,3)45-34-30-20-29(44-24-28-10-8-9-19-38-28)16-17-31(30)40(32(34)21-37(4,5)35(41)43-7)23-25-11-13-26(14-12-25)27-15-18-33(42-6)39-22-27/h8-20,22H,21,23-24H2,1-7H3.

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

methyl 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 623.82 g/mol, XLogP of 8.37, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 59248884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).