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

C39H41N5O3S2 — CID 87282679

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

3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 87282679) has the molecular formula C39H41N5O3S2 and a molecular weight of 691.92 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide
• PubChem CID: 87282679
• Molecular Formula: C39H41N5O3S2
• Molecular Weight: 691.92 g/mol
• Exact Mass: 691.27
• IUPAC Name: 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide
• SMILES: COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)Nc4nccs4)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)cn1
• InChI: InChI=1S/C39H41N5O3S2/c1-38(2,3)49-35-31-21-30(47-25-29-9-7-8-18-40-29)15-16-32(31)44(33(35)22-39(4,5)36(45)43-37-41-19-20-48-37)24-26-10-12-27(13-11-26)28-14-17-34(46-6)42-23-28/h7-21,23H,22,24-25H2,1-6H3,(H,41,43,45)
• InChIKey: CJAWPOGTNPVLTJ-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.92
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide (CID 87282679) is 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide.

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

The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide is COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)Nc4nccs4)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)cn1.

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

The InChIKey is CJAWPOGTNPVLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O3S2/c1-38(2,3)49-35-31-21-30(47-25-29-9-7-8-18-40-29)15-16-32(31)44(33(35)22-39(4,5)36(45)43-37-41-19-20-48-37)24-26-10-12-27(13-11-26)28-14-17-34(46-6)42-23-28/h7-21,23H,22,24-25H2,1-6H3,(H,41,43,45).

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

3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 691.92 g/mol, XLogP of 9.29, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 87282679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).