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

C32H34F3N5O6 — CID 69321073

IUPAC3-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid
SMILESCOc1c(CN2CCOCC2)cc(C(F)(F)F)cc1-c1c(C(=O)O)n(C)c2c(Oc3ccnc(CN4CCOCC4)n3)cccc12
InChIInChI=1S/C32H34F3N5O6/c1-38-28-22(4-3-5-24(28)46-26-6-7-36-25(37-26)19-40-10-14-45-15-11-40)27(29(38)31(41)42)23-17-21(32(33,34)35)16-20(30(23)43-2)18-39-8-12-44-13-9-39/h3-7,16-17H,8-15,18-19H2,1-2H3,(H,41,42)
InChIKeyIKSDGYSXUBXMPP-UHFFFAOYSA-N
MW641.65 g/mol
LogP4.82
Rot. Bonds9

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

3-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid (PubChem CID 69321073) has the molecular formula C32H34F3N5O6 and a molecular weight of 641.65 g/mol. Its IUPAC name is 3-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid
PubChem CID69321073
Molecular FormulaC32H34F3N5O6
Molecular Weight641.65 g/mol
Exact Mass641.25
IUPAC Name3-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid
SMILESCOc1c(CN2CCOCC2)cc(C(F)(F)F)cc1-c1c(C(=O)O)n(C)c2c(Oc3ccnc(CN4CCOCC4)n3)cccc12
InChIInChI=1S/C32H34F3N5O6/c1-38-28-22(4-3-5-24(28)46-26-6-7-36-25(37-26)19-40-10-14-45-15-11-40)27(29(38)31(41)42)23-17-21(32(33,34)35)16-20(30(23)43-2)18-39-8-12-44-13-9-39/h3-7,16-17H,8-15,18-19H2,1-2H3,(H,41,42)
InChIKeyIKSDGYSXUBXMPP-UHFFFAOYSA-N
XLogP4.82
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.65
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

US12187713, Example 282
CID 156788240
US12043625, Example 6.04
CID 166124899
US12043625, Example 6.02
CID 166125145
N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
CID 10077881
7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide
CID 23540362
N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
CID 23540387
N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
CID 23540389
N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
CID 23540391
N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
CID 23540392
2-(Carboxymethyl)-1-(5-methoxypyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
CID 66657556
7-[2-(2-Imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid
CID 69316601
3-[3-[(Dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(1-methylpyrrolidin-3-yl)amino]pyridin-4-yl]oxyindole-2-carboxylic acid
CID 69316626

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
The IUPAC name of 3-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid (CID 69321073) is 3-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
The canonical SMILES for 3-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid is COc1c(CN2CCOCC2)cc(C(F)(F)F)cc1-c1c(C(=O)O)n(C)c2c(Oc3ccnc(CN4CCOCC4)n3)cccc12.
What is the InChIKey of 3-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
The InChIKey is IKSDGYSXUBXMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O6/c1-38-28-22(4-3-5-24(28)46-26-6-7-36-25(37-26)19-40-10-14-45-15-11-40)27(29(38)31(41)42)23-17-21(32(33,34)35)16-20(30(23)43-2)18-39-8-12-44-13-9-39/h3-7,16-17H,8-15,18-19H2,1-2H3,(H,41,42).
What are the key properties of 3-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
3-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid has a molecular weight of 641.65 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid is sourced from PubChem (CID 69321073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).