2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane

C28H31Cl2N5O4 — CID 155720327

IUPAC2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane
SMILESCC.CC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.CC(C)C(C)C
InChIInChI=1S/C20H11Cl2N5O4.C6H14.C2H6/c1-9(28)13-8-24-16-3-2-11(6-12(13)16)31-18-14(21)4-10(5-15(18)22)27-20(30)25-19(29)17(7-23)26-27;1-5(2)6(3)4;1-2/h2-6,8,24H,1H3,(H,25,29,30);5-6H,1-4H3;1-2H3
InChIKeyKNNLKEKJNCFOJF-UHFFFAOYSA-N
MW572.49 g/mol
LogP6.90
Rot. Bonds5

About 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane

2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane (PubChem CID 155720327) has the molecular formula C28H31Cl2N5O4 and a molecular weight of 572.49 g/mol. Its IUPAC name is 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane.

Molecular Properties

Compound Name2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane
PubChem CID155720327
Molecular FormulaC28H31Cl2N5O4
Molecular Weight572.49 g/mol
Exact Mass571.18
IUPAC Name2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane
SMILESCC.CC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.CC(C)C(C)C
InChIInChI=1S/C20H11Cl2N5O4.C6H14.C2H6/c1-9(28)13-8-24-16-3-2-11(6-12(13)16)31-18-14(21)4-10(5-15(18)22)27-20(30)25-19(29)17(7-23)26-27;1-5(2)6(3)4;1-2/h2-6,8,24H,1H3,(H,25,29,30);5-6H,1-4H3;1-2H3
InChIKeyKNNLKEKJNCFOJF-UHFFFAOYSA-N
XLogP6.90
TPSA133.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.49
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane?
The IUPAC name of 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane (CID 155720327) is 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane.
What is the SMILES notation for 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane?
The canonical SMILES for 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane is CC.CC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.CC(C)C(C)C.
What is the InChIKey of 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane?
The InChIKey is KNNLKEKJNCFOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N5O4.C6H14.C2H6/c1-9(28)13-8-24-16-3-2-11(6-12(13)16)31-18-14(21)4-10(5-15(18)22)27-20(30)25-19(29)17(7-23)26-27;1-5(2)6(3)4;1-2/h2-6,8,24H,1H3,(H,25,29,30);5-6H,1-4H3;1-2H3.
What are the key properties of 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane?
2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane has a molecular weight of 572.49 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2,3-dimethylbutane;ethane is sourced from PubChem (CID 155720327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).