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

C30H32F3N5O4 — CID 69321312

IUPAC3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid
SMILESCOc1c(CN(C)C)cc(C(F)(F)F)cc1-c1c(C(=O)O)n(C)c2c(Oc3ccnc(CN4CCCC4)n3)cccc12
InChIInChI=1S/C30H32F3N5O4/c1-36(2)16-18-14-19(30(31,32)33)15-21(28(18)41-4)25-20-8-7-9-22(26(20)37(3)27(25)29(39)40)42-24-10-11-34-23(35-24)17-38-12-5-6-13-38/h7-11,14-15H,5-6,12-13,16-17H2,1-4H3,(H,39,40)
InChIKeyCCUDOFVCWFSPRJ-UHFFFAOYSA-N
MW583.61 g/mol
LogP5.81
Rot. Bonds9

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

3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid (PubChem CID 69321312) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid
PubChem CID69321312
Molecular FormulaC30H32F3N5O4
Molecular Weight583.61 g/mol
Exact Mass583.24
IUPAC Name3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid
SMILESCOc1c(CN(C)C)cc(C(F)(F)F)cc1-c1c(C(=O)O)n(C)c2c(Oc3ccnc(CN4CCCC4)n3)cccc12
InChIInChI=1S/C30H32F3N5O4/c1-36(2)16-18-14-19(30(31,32)33)15-21(28(18)41-4)25-20-8-7-9-22(26(20)37(3)27(25)29(39)40)42-24-10-11-34-23(35-24)17-38-12-5-6-13-38/h7-11,14-15H,5-6,12-13,16-17H2,1-4H3,(H,39,40)
InChIKeyCCUDOFVCWFSPRJ-UHFFFAOYSA-N
XLogP5.81
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid (CID 69321312) is 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid is COc1c(CN(C)C)cc(C(F)(F)F)cc1-c1c(C(=O)O)n(C)c2c(Oc3ccnc(CN4CCCC4)n3)cccc12.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
The InChIKey is CCUDOFVCWFSPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-36(2)16-18-14-19(30(31,32)33)15-21(28(18)41-4)25-20-8-7-9-22(26(20)37(3)27(25)29(39)40)42-24-10-11-34-23(35-24)17-38-12-5-6-13-38/h7-11,14-15H,5-6,12-13,16-17H2,1-4H3,(H,39,40).
What are the key properties of 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid has a molecular weight of 583.61 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid is sourced from PubChem (CID 69321312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).