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

C31H27Cl2N5O4 — CID 155720420

IUPAC2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;1-ethyl-2-propylbenzene
SMILESCC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.CCCc1ccccc1CC
InChIInChI=1S/C20H11Cl2N5O4.C11H16/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;1-3-7-11-9-6-5-8-10(11)4-2/h2-6,8,24H,1H3,(H,25,29,30);5-6,8-9H,3-4,7H2,1-2H3
InChIKeyFLCZODJNGHEMHM-UHFFFAOYSA-N
MW604.49 g/mol
LogP6.78
Rot. Bonds7

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

2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;1-ethyl-2-propylbenzene (PubChem CID 155720420) has the molecular formula C31H27Cl2N5O4 and a molecular weight of 604.49 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;1-ethyl-2-propylbenzene.

Molecular Properties

Compound Name2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;1-ethyl-2-propylbenzene
PubChem CID155720420
Molecular FormulaC31H27Cl2N5O4
Molecular Weight604.49 g/mol
Exact Mass603.14
IUPAC Name2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;1-ethyl-2-propylbenzene
SMILESCC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.CCCc1ccccc1CC
InChIInChI=1S/C20H11Cl2N5O4.C11H16/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;1-3-7-11-9-6-5-8-10(11)4-2/h2-6,8,24H,1H3,(H,25,29,30);5-6,8-9H,3-4,7H2,1-2H3
InChIKeyFLCZODJNGHEMHM-UHFFFAOYSA-N
XLogP6.78
TPSA133.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.49
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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;1-ethyl-2-propylbenzene?
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;1-ethyl-2-propylbenzene (CID 155720420) is 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;1-ethyl-2-propylbenzene.
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;1-ethyl-2-propylbenzene?
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;1-ethyl-2-propylbenzene is CC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.CCCc1ccccc1CC.
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;1-ethyl-2-propylbenzene?
The InChIKey is FLCZODJNGHEMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N5O4.C11H16/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;1-3-7-11-9-6-5-8-10(11)4-2/h2-6,8,24H,1H3,(H,25,29,30);5-6,8-9H,3-4,7H2,1-2H3.
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;1-ethyl-2-propylbenzene?
2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;1-ethyl-2-propylbenzene has a molecular weight of 604.49 g/mol, XLogP of 6.78, 7 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;1-ethyl-2-propylbenzene is sourced from PubChem (CID 155720420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).