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

C28H32ClN5O4 — CID 58578514

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

methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate (PubChem CID 58578514) has the molecular formula C28H32ClN5O4 and a molecular weight of 538.05 g/mol. Its IUPAC name is methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
• PubChem CID: 58578514
• Molecular Formula: C28H32ClN5O4
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.21
• IUPAC Name: methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc3c(ccn3CC(C)C)c2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C28H32ClN5O4/c1-18(2)15-32-13-12-20-14-22(10-11-23(20)32)30-25-31-26(36)34(17-28(3,4)24(35)38-5)27(37)33(25)16-19-6-8-21(29)9-7-19/h6-14,18H,15-17H2,1-5H3,(H,30,31,36)
• InChIKey: YVYTXXAKCRMLAS-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 100.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate (CID 58578514) is methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate.

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

The canonical SMILES for methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc3c(ccn3CC(C)C)c2)n(Cc2ccc(Cl)cc2)c1=O.

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

The InChIKey is YVYTXXAKCRMLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O4/c1-18(2)15-32-13-12-20-14-22(10-11-23(20)32)30-25-31-26(36)34(17-28(3,4)24(35)38-5)27(37)33(25)16-19-6-8-21(29)9-7-19/h6-14,18H,15-17H2,1-5H3,(H,30,31,36).

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

methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate has a molecular weight of 538.05 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[1-(2-methylpropyl)indol-5-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 58578514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).