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

C25H26ClN5O4 — CID 58578784

IUPACmethyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-methylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc3c(ccn3C)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H26ClN5O4/c1-25(2,21(32)35-4)15-31-23(33)28-22(27-19-9-10-20-17(13-19)11-12-29(20)3)30(24(31)34)14-16-5-7-18(26)8-6-16/h5-13H,14-15H2,1-4H3,(H,27,28,33)
InChIKeyXYQHDOWUQZVEED-UHFFFAOYSA-N
MW495.97 g/mol
LogP3.54
Rot. Bonds7

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

methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-methylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate (PubChem CID 58578784) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-methylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-methylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
PubChem CID58578784
Molecular FormulaC25H26ClN5O4
Molecular Weight495.97 g/mol
Exact Mass495.17
IUPAC Namemethyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-methylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc3c(ccn3C)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H26ClN5O4/c1-25(2,21(32)35-4)15-31-23(33)28-22(27-19-9-10-20-17(13-19)11-12-29(20)3)30(24(31)34)14-16-5-7-18(26)8-6-16/h5-13H,14-15H2,1-4H3,(H,27,28,33)
InChIKeyXYQHDOWUQZVEED-UHFFFAOYSA-N
XLogP3.54
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-methylindol-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-methylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate (CID 58578784) is methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-methylindol-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-methylindol-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-methylindol-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(ccn3C)c2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-methylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
The InChIKey is XYQHDOWUQZVEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-25(2,21(32)35-4)15-31-23(33)28-22(27-19-9-10-20-17(13-19)11-12-29(20)3)30(24(31)34)14-16-5-7-18(26)8-6-16/h5-13H,14-15H2,1-4H3,(H,27,28,33).
What are the key properties of methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-methylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-methylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate has a molecular weight of 495.97 g/mol, XLogP of 3.54, 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-methylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 58578784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).