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

C30H35F3N6O4 — CID 162621733

IUPAC3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)aniline;1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid
SMILESCOc1c(N)cc(C(F)(F)F)cc1CN(C)C.Cn1c(C(=O)O)cc2cccc(Oc3ccnc(CN4CCCC4)n3)c21
InChIInChI=1S/C19H20N4O3.C11H15F3N2O/c1-22-14(19(24)25)11-13-5-4-6-15(18(13)22)26-17-7-8-20-16(21-17)12-23-9-2-3-10-23;1-16(2)6-7-4-8(11(12,13)14)5-9(15)10(7)17-3/h4-8,11H,2-3,9-10,12H2,1H3,(H,24,25);4-5H,6,15H2,1-3H3
InChIKeyRHEUVMDYZSAOQN-UHFFFAOYSA-N
MW600.64 g/mol
LogP5.41
Rot. Bonds8

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

3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)aniline;1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid (PubChem CID 162621733) has the molecular formula C30H35F3N6O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)aniline;1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)aniline;1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid
PubChem CID162621733
Molecular FormulaC30H35F3N6O4
Molecular Weight600.64 g/mol
Exact Mass600.27
IUPAC Name3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)aniline;1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid
SMILESCOc1c(N)cc(C(F)(F)F)cc1CN(C)C.Cn1c(C(=O)O)cc2cccc(Oc3ccnc(CN4CCCC4)n3)c21
InChIInChI=1S/C19H20N4O3.C11H15F3N2O/c1-22-14(19(24)25)11-13-5-4-6-15(18(13)22)26-17-7-8-20-16(21-17)12-23-9-2-3-10-23;1-16(2)6-7-4-8(11(12,13)14)5-9(15)10(7)17-3/h4-8,11H,2-3,9-10,12H2,1H3,(H,24,25);4-5H,6,15H2,1-3H3
InChIKeyRHEUVMDYZSAOQN-UHFFFAOYSA-N
XLogP5.41
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)aniline;1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
The IUPAC name of 3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)aniline;1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid (CID 162621733) is 3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)aniline;1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid.
What is the SMILES notation for 3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)aniline;1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
The canonical SMILES for 3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)aniline;1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid is COc1c(N)cc(C(F)(F)F)cc1CN(C)C.Cn1c(C(=O)O)cc2cccc(Oc3ccnc(CN4CCCC4)n3)c21.
What is the InChIKey of 3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)aniline;1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
The InChIKey is RHEUVMDYZSAOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3.C11H15F3N2O/c1-22-14(19(24)25)11-13-5-4-6-15(18(13)22)26-17-7-8-20-16(21-17)12-23-9-2-3-10-23;1-16(2)6-7-4-8(11(12,13)14)5-9(15)10(7)17-3/h4-8,11H,2-3,9-10,12H2,1H3,(H,24,25);4-5H,6,15H2,1-3H3.
What are the key properties of 3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)aniline;1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)aniline;1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid has a molecular weight of 600.64 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)aniline;1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid is sourced from PubChem (CID 162621733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).