3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid

C26H28ClN5O4 — CID 58578485

IUPAC3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCCCn1ccc2cc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C26H28ClN5O4/c1-4-12-30-13-11-18-14-20(9-10-21(18)30)28-23-29-24(35)32(16-26(2,3)22(33)34)25(36)31(23)15-17-5-7-19(27)8-6-17/h5-11,13-14H,4,12,15-16H2,1-3H3,(H,33,34)(H,28,29,35)
InChIKeyOWGZMAZZYUSLCJ-UHFFFAOYSA-N
MW509.99 g/mol
LogP4.33
Rot. Bonds9

About 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid

3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 58578485) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID58578485
Molecular FormulaC26H28ClN5O4
Molecular Weight509.99 g/mol
Exact Mass509.18
IUPAC Name3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCCCn1ccc2cc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C26H28ClN5O4/c1-4-12-30-13-11-18-14-20(9-10-21(18)30)28-23-29-24(35)32(16-26(2,3)22(33)34)25(36)31(23)15-17-5-7-19(27)8-6-17/h5-11,13-14H,4,12,15-16H2,1-3H3,(H,33,34)(H,28,29,35)
InChIKeyOWGZMAZZYUSLCJ-UHFFFAOYSA-N
XLogP4.33
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (CID 58578485) is 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is CCCn1ccc2cc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)ccc21.
What is the InChIKey of 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is OWGZMAZZYUSLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-4-12-30-13-11-18-14-20(9-10-21(18)30)28-23-29-24(35)32(16-26(2,3)22(33)34)25(36)31(23)15-17-5-7-19(27)8-6-17/h5-11,13-14H,4,12,15-16H2,1-3H3,(H,33,34)(H,28,29,35).
What are the key properties of 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?
3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 509.99 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58578485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).