3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid

C29H30F3N5O7S — CID 140523818

About 3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid

3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid (PubChem CID 140523818) has the molecular formula C29H30F3N5O7S and a molecular weight of 649.65 g/mol. Its IUPAC name is 3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid
• PubChem CID: 140523818
• Molecular Formula: C29H30F3N5O7S
• Molecular Weight: 649.65 g/mol
• Exact Mass: 649.18
• IUPAC Name: 3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid
• SMILES: COc1c(NS(C)(=O)=O)cc(C(F)(F)F)cc1-c1c(C(=O)O)n(C)c2c(Oc3ccnc(CCN4CCOCC4)n3)cccc12
• InChI: InChI=1S/C29H30F3N5O7S/c1-36-25-18(5-4-6-21(25)44-23-7-9-33-22(34-23)8-10-37-11-13-43-14-12-37)24(26(36)28(38)39)19-15-17(29(30,31)32)16-20(27(19)42-2)35-45(3,40)41/h4-7,9,15-16,35H,8,10-14H2,1-3H3,(H,38,39)
• InChIKey: UWPOPOMISLONIP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 145.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.65
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?

The IUPAC name of 3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid (CID 140523818) is 3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid.

What is the SMILES notation for 3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?

The canonical SMILES for 3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid is COc1c(NS(C)(=O)=O)cc(C(F)(F)F)cc1-c1c(C(=O)O)n(C)c2c(Oc3ccnc(CCN4CCOCC4)n3)cccc12.

What is the InChIKey of 3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?

The InChIKey is UWPOPOMISLONIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O7S/c1-36-25-18(5-4-6-21(25)44-23-7-9-33-22(34-23)8-10-37-11-13-43-14-12-37)24(26(36)28(38)39)19-15-17(29(30,31)32)16-20(27(19)42-2)35-45(3,40)41/h4-7,9,15-16,35H,8,10-14H2,1-3H3,(H,38,39).

What are the key properties of 3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?

3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid has a molecular weight of 649.65 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid is sourced from PubChem (CID 140523818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).