[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate

C22H22N6O3 — CID 24523927

IUPAC[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCOc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc3[nH]c(C)c(C)c3c2)n1
InChIInChI=1S/C22H22N6O3/c1-12-13(2)24-16-9-8-14(10-15(12)16)20(29)31-11-19-26-21(23)28-22(27-19)25-17-6-4-5-7-18(17)30-3/h4-10,24H,11H2,1-3H3,(H3,23,25,26,27,28)
InChIKeyOGXJJQYRVGHTND-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.66
Rot. Bonds6

About [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate

[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 24523927) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID24523927
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCOc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc3[nH]c(C)c(C)c3c2)n1
InChIInChI=1S/C22H22N6O3/c1-12-13(2)24-16-9-8-14(10-15(12)16)20(29)31-11-19-26-21(23)28-22(27-19)25-17-6-4-5-7-18(17)30-3/h4-10,24H,11H2,1-3H3,(H3,23,25,26,27,28)
InChIKeyOGXJJQYRVGHTND-UHFFFAOYSA-N
XLogP3.66
TPSA128.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate with MolForge

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Related Compounds

[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 46641840
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate
CID 27028087
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate
CID 9380142
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 34786138
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7778835
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate
CID 2523878
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methoxyphenoxy)propanoate
CID 46509712
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46641448
1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 4855947
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl oxolane-2-carboxylate
CID 42921235
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 7669489

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate (CID 24523927) is [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate is COc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc3[nH]c(C)c(C)c3c2)n1.
What is the InChIKey of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is OGXJJQYRVGHTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-12-13(2)24-16-9-8-14(10-15(12)16)20(29)31-11-19-26-21(23)28-22(27-19)25-17-6-4-5-7-18(17)30-3/h4-10,24H,11H2,1-3H3,(H3,23,25,26,27,28).
What are the key properties of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate?
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 418.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 24523927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).