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

C26H28ClN5O4 — CID 118944996

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

methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1,2-dimethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate (PubChem CID 118944996) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1,2-dimethylindol-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-dimethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
• PubChem CID: 118944996
• Molecular Formula: C26H28ClN5O4
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.18
• IUPAC Name: methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1,2-dimethylindol-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(c2)cc(C)n3C)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C26H28ClN5O4/c1-16-12-18-13-20(10-11-21(18)30(16)4)28-23-29-24(34)32(15-26(2,3)22(33)36-5)25(35)31(23)14-17-6-8-19(27)9-7-17/h6-13H,14-15H2,1-5H3,(H,28,29,34)
• InChIKey: HMFMTGYOEQYAPO-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 100.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	3.85
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-dimethylindol-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-dimethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate (CID 118944996) is methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1,2-dimethylindol-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-dimethylindol-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-dimethylindol-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(c2)cc(C)n3C)n(Cc2ccc(Cl)cc2)c1=O.

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

The InChIKey is HMFMTGYOEQYAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-16-12-18-13-20(10-11-21(18)30(16)4)28-23-29-24(34)32(15-26(2,3)22(33)36-5)25(35)31(23)14-17-6-8-19(27)9-7-17/h6-13H,14-15H2,1-5H3,(H,28,29,34).

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

methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1,2-dimethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate has a molecular weight of 509.99 g/mol, XLogP of 3.85, 7 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-dimethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 118944996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).