ethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen

C28H30N6O3 — CID 143838039

IUPACethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen
SMILESCCOC(=O)C12CC1C1=C(C=CCC=C1)N2c1nc(-c2cccc3[nH]ccc23)nc(N2CCOCC2)n1.[H][H]
InChIInChI=1S/C28H28N6O3.H2/c1-2-37-25(35)28-17-21(28)20-7-4-3-5-10-23(20)34(28)27-31-24(19-8-6-9-22-18(19)11-12-29-22)30-26(32-27)33-13-15-36-16-14-33;/h4-12,21,29H,2-3,13-17H2,1H3;1H
InChIKeyYLVDCWHVQJGVSI-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.01
Rot. Bonds5

About ethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen

ethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen (PubChem CID 143838039) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is ethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen
PubChem CID143838039
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Nameethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen
SMILESCCOC(=O)C12CC1C1=C(C=CCC=C1)N2c1nc(-c2cccc3[nH]ccc23)nc(N2CCOCC2)n1.[H][H]
InChIInChI=1S/C28H28N6O3.H2/c1-2-37-25(35)28-17-21(28)20-7-4-3-5-10-23(20)34(28)27-31-24(19-8-6-9-22-18(19)11-12-29-22)30-26(32-27)33-13-15-36-16-14-33;/h4-12,21,29H,2-3,13-17H2,1H3;1H
InChIKeyYLVDCWHVQJGVSI-UHFFFAOYSA-N
XLogP4.01
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen with MolForge

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Related Compounds

4-[4-(2-cyclopropylbenzimidazol-1-yl)-6-(1H-indol-4-yl)-1,3,5-triazin-2-yl]morpholine
CID 70254008
4-[4-(1H-indol-4-yl)-6-[2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 143838080
4-[2-(1H-indol-4-yl)-6-(1-methylsulfinylcyclopropyl)pyrimidin-4-yl]morpholine
CID 142469063
4-[2-(1H-indol-4-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine
CID 58137106
4-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylpiperidine-1-carboxamide
CID 72950095
1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide
CID 25264667
4-(1H-indol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-1,3,5-triazin-2-amine
CID 58508140
1-[3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-4-methylphenyl]propan-1-one
CID 159059273
ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
CID 44899506
N-(dimethylsulfamoyl)-1-[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-methylmethanamine
CID 67189129
ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
CID 18580234
4-[6-(1,4-dimethylpyrazol-5-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406033

Frequently Asked Questions

What is the IUPAC name of ethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen?
The IUPAC name of ethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen (CID 143838039) is ethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen.
What is the SMILES notation for ethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen?
The canonical SMILES for ethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen is CCOC(=O)C12CC1C1=C(C=CCC=C1)N2c1nc(-c2cccc3[nH]ccc23)nc(N2CCOCC2)n1.[H][H].
What is the InChIKey of ethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen?
The InChIKey is YLVDCWHVQJGVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3.H2/c1-2-37-25(35)28-17-21(28)20-7-4-3-5-10-23(20)34(28)27-31-24(19-8-6-9-22-18(19)11-12-29-22)30-26(32-27)33-13-15-36-16-14-33;/h4-12,21,29H,2-3,13-17H2,1H3;1H.
What are the key properties of ethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen?
ethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen has a molecular weight of 498.59 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-11-azatricyclo[5.4.0.08,10]undeca-1(7),2,5-triene-10-carboxylate;molecular hydrogen is sourced from PubChem (CID 143838039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).