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

C24H24ClN5O4 — CID 58578909

IUPACmethyl 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc3[nH]ccc3c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H24ClN5O4/c1-24(2,20(31)34-3)14-30-22(32)28-21(27-18-8-9-19-16(12-18)10-11-26-19)29(23(30)33)13-15-4-6-17(25)7-5-15/h4-12,26H,13-14H2,1-3H3,(H,27,28,32)
InChIKeyQUUJAAQFGPTNJB-UHFFFAOYSA-N
MW481.94 g/mol
LogP3.53
Rot. Bonds7

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

methyl 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate (PubChem CID 58578909) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is methyl 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
PubChem CID58578909
Molecular FormulaC24H24ClN5O4
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC Namemethyl 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc3[nH]ccc3c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H24ClN5O4/c1-24(2,20(31)34-3)14-30-22(32)28-21(27-18-8-9-19-16(12-18)10-11-26-19)29(23(30)33)13-15-4-6-17(25)7-5-15/h4-12,26H,13-14H2,1-3H3,(H,27,28,32)
InChIKeyQUUJAAQFGPTNJB-UHFFFAOYSA-N
XLogP3.53
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of 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) is methyl 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-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-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc3[nH]ccc3c2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
The InChIKey is QUUJAAQFGPTNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c1-24(2,20(31)34-3)14-30-22(32)28-21(27-18-8-9-19-16(12-18)10-11-26-19)29(23(30)33)13-15-4-6-17(25)7-5-15/h4-12,26H,13-14H2,1-3H3,(H,27,28,32).
What are the key properties of methyl 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
methyl 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate has a molecular weight of 481.94 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-chlorophenyl)methyl]-4-(1H-indol-5-ylamino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 58578909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).