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

C27H30ClN5O4 — CID 58578383

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

3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 58578383) has the molecular formula C27H30ClN5O4 and a molecular weight of 524.02 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 58578383
• Molecular Formula: C27H30ClN5O4
• Molecular Weight: 524.02 g/mol
• Exact Mass: 523.20
• IUPAC Name: 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)Cn1ccc2cc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)ccc21
• InChI: InChI=1S/C27H30ClN5O4/c1-17(2)14-31-12-11-19-13-21(9-10-22(19)31)29-24-30-25(36)33(16-27(3,4)23(34)35)26(37)32(24)15-18-5-7-20(28)8-6-18/h5-13,17H,14-16H2,1-4H3,(H,34,35)(H,29,30,36)
• InChIKey: LSTHKOYNWJFZGC-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 111.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.02
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (CID 58578383) is 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is CC(C)Cn1ccc2cc(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]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?

The InChIKey is LSTHKOYNWJFZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4/c1-17(2)14-31-12-11-19-13-21(9-10-22(19)31)29-24-30-25(36)33(16-27(3,4)23(34)35)26(37)32(24)15-18-5-7-20(28)8-6-18/h5-13,17H,14-16H2,1-4H3,(H,34,35)(H,29,30,36).

What are the key properties of 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?

3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 524.02 g/mol, XLogP of 4.57, 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]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58578383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).