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

C39H45N3O4S — CID 143798607

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

ethyl 3-[3-tert-butylsulfanyl-1-[[5-(6-methoxy-3-pyridinyl)cyclohepta-1,3,6-trien-1-yl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 143798607) has the molecular formula C39H45N3O4S and a molecular weight of 651.87 g/mol. Its IUPAC name is ethyl 3-[3-tert-butylsulfanyl-1-[[5-(6-methoxy-3-pyridinyl)cyclohepta-1,3,6-trien-1-yl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-tert-butylsulfanyl-1-[[5-(6-methoxy-3-pyridinyl)cyclohepta-1,3,6-trien-1-yl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 143798607
• Molecular Formula: C39H45N3O4S
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.31
• IUPAC Name: ethyl 3-[3-tert-butylsulfanyl-1-[[5-(6-methoxy-3-pyridinyl)cyclohepta-1,3,6-trien-1-yl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
• SMILES: CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccccn3)ccc2n1CC1=CC=CC(c2ccc(OC)nc2)C=C1
• InChI: InChI=1S/C39H45N3O4S/c1-8-45-37(43)39(5,6)23-34-36(47-38(2,3)4)32-22-31(46-26-30-14-9-10-21-40-30)18-19-33(32)42(34)25-27-12-11-13-28(16-15-27)29-17-20-35(44-7)41-24-29/h9-22,24,28H,8,23,25-26H2,1-7H3
• InChIKey: DJZPZKZYKLXZHZ-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 75.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	8.88
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-[[5-(6-methoxy-3-pyridinyl)cyclohepta-1,3,6-trien-1-yl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?

The IUPAC name of ethyl 3-[3-tert-butylsulfanyl-1-[[5-(6-methoxy-3-pyridinyl)cyclohepta-1,3,6-trien-1-yl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (CID 143798607) is ethyl 3-[3-tert-butylsulfanyl-1-[[5-(6-methoxy-3-pyridinyl)cyclohepta-1,3,6-trien-1-yl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.

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

The canonical SMILES for ethyl 3-[3-tert-butylsulfanyl-1-[[5-(6-methoxy-3-pyridinyl)cyclohepta-1,3,6-trien-1-yl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccccn3)ccc2n1CC1=CC=CC(c2ccc(OC)nc2)C=C1.

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

The InChIKey is DJZPZKZYKLXZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O4S/c1-8-45-37(43)39(5,6)23-34-36(47-38(2,3)4)32-22-31(46-26-30-14-9-10-21-40-30)18-19-33(32)42(34)25-27-12-11-13-28(16-15-27)29-17-20-35(44-7)41-24-29/h9-22,24,28H,8,23,25-26H2,1-7H3.

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

ethyl 3-[3-tert-butylsulfanyl-1-[[5-(6-methoxy-3-pyridinyl)cyclohepta-1,3,6-trien-1-yl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 651.87 g/mol, XLogP of 8.88, 12 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-[[5-(6-methoxy-3-pyridinyl)cyclohepta-1,3,6-trien-1-yl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 143798607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).