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

C26H28ClN5O4 — CID 58578940

IUPACmethyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
SMILESCCn1ccc2cc(Nc3nc(=O)n(CC(C)(C)C(=O)OC)c(=O)n3Cc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C26H28ClN5O4/c1-5-30-13-12-18-14-20(10-11-21(18)30)28-23-29-24(34)32(16-26(2,3)22(33)36-4)25(35)31(23)15-17-6-8-19(27)9-7-17/h6-14H,5,15-16H2,1-4H3,(H,28,29,34)
InChIKeyYGKBHZHTBZHKRV-UHFFFAOYSA-N
MW509.99 g/mol
LogP4.02
Rot. Bonds8

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

methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate (PubChem CID 58578940) 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-ethylindol-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-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
PubChem CID58578940
Molecular FormulaC26H28ClN5O4
Molecular Weight509.99 g/mol
Exact Mass509.18
IUPAC Namemethyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
SMILESCCn1ccc2cc(Nc3nc(=O)n(CC(C)(C)C(=O)OC)c(=O)n3Cc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C26H28ClN5O4/c1-5-30-13-12-18-14-20(10-11-21(18)30)28-23-29-24(34)32(16-26(2,3)22(33)36-4)25(35)31(23)15-17-6-8-19(27)9-7-17/h6-14H,5,15-16H2,1-4H3,(H,28,29,34)
InChIKeyYGKBHZHTBZHKRV-UHFFFAOYSA-N
XLogP4.02
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate with MolForge

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Related Compounds

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
3-[3-[(4-Chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578485
Methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(1-propylindol-5-yl)amino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
CID 58578496
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
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
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
3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578908
methyl 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
CID 58578909
3-[3-[(4-chlorophenyl)methyl]-4-[(2,3-dimethyl-1H-indol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanamide
CID 68019809
3-[3-[(4-chlorophenyl)methyl]-4-[(2,3-dimethyl-1H-indol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-methylpropanamide
CID 68020005
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 68020013
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1H-indol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 68020075

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-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-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate (CID 58578940) is methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-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-ethylindol-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-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate is CCn1ccc2cc(Nc3nc(=O)n(CC(C)(C)C(=O)OC)c(=O)n3Cc3ccc(Cl)cc3)ccc21.
What is the InChIKey of methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
The InChIKey is YGKBHZHTBZHKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-5-30-13-12-18-14-20(10-11-21(18)30)28-23-29-24(34)32(16-26(2,3)22(33)36-4)25(35)31(23)15-17-6-8-19(27)9-7-17/h6-14H,5,15-16H2,1-4H3,(H,28,29,34).
What are the key properties of methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(1-ethylindol-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 4.02, 8 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-ethylindol-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 58578940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).