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

C25H26ClN5O4 — CID 58578622

IUPAC3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCCn1ccc2cc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C25H26ClN5O4/c1-4-29-12-11-17-13-19(9-10-20(17)29)27-22-28-23(34)31(15-25(2,3)21(32)33)24(35)30(22)14-16-5-7-18(26)8-6-16/h5-13H,4,14-15H2,1-3H3,(H,32,33)(H,27,28,34)
InChIKeyJOBNQHGVFFAIKQ-UHFFFAOYSA-N
MW495.97 g/mol
LogP3.94
Rot. Bonds8

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

3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 58578622) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID58578622
Molecular FormulaC25H26ClN5O4
Molecular Weight495.97 g/mol
Exact Mass495.17
IUPAC Name3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCCn1ccc2cc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C25H26ClN5O4/c1-4-29-12-11-17-13-19(9-10-20(17)29)27-22-28-23(34)31(15-25(2,3)21(32)33)24(35)30(22)14-16-5-7-18(26)8-6-16/h5-13H,4,14-15H2,1-3H3,(H,32,33)(H,27,28,34)
InChIKeyJOBNQHGVFFAIKQ-UHFFFAOYSA-N
XLogP3.94
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 53.94
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]-4-[(1-ethylindol-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-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (CID 58578622) is 3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-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-ethylindol-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-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is CCn1ccc2cc(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-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is JOBNQHGVFFAIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-4-29-12-11-17-13-19(9-10-20(17)29)27-22-28-23(34)31(15-25(2,3)21(32)33)24(35)30(22)14-16-5-7-18(26)8-6-16/h5-13H,4,14-15H2,1-3H3,(H,32,33)(H,27,28,34).
What are the key properties of 3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?
3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 495.97 g/mol, XLogP of 3.94, 8 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-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58578622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).