2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane

C27H31Cl2N5O4 — CID 155720349

IUPAC2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane
SMILESCC.CC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C5CN5)c(=O)[nH]c4=O)cc3Cl)cc12.CCCC
InChIInChI=1S/C21H15Cl2N5O4.C4H10.C2H6/c1-9(29)13-7-24-16-3-2-11(6-12(13)16)32-19-14(22)4-10(5-15(19)23)28-21(31)26-20(30)18(27-28)17-8-25-17;1-3-4-2;1-2/h2-7,17,24-25H,8H2,1H3,(H,26,30,31);3-4H2,1-2H3;1-2H3
InChIKeyDAXILSXUXPNTAJ-UHFFFAOYSA-N
MW560.48 g/mol
LogP6.18
Rot. Bonds6

About 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane

2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane (PubChem CID 155720349) has the molecular formula C27H31Cl2N5O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane.

Molecular Properties

Compound Name2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane
PubChem CID155720349
Molecular FormulaC27H31Cl2N5O4
Molecular Weight560.48 g/mol
Exact Mass559.18
IUPAC Name2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane
SMILESCC.CC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C5CN5)c(=O)[nH]c4=O)cc3Cl)cc12.CCCC
InChIInChI=1S/C21H15Cl2N5O4.C4H10.C2H6/c1-9(29)13-7-24-16-3-2-11(6-12(13)16)32-19-14(22)4-10(5-15(19)23)28-21(31)26-20(30)18(27-28)17-8-25-17;1-3-4-2;1-2/h2-7,17,24-25H,8H2,1H3,(H,26,30,31);3-4H2,1-2H3;1-2H3
InChIKeyDAXILSXUXPNTAJ-UHFFFAOYSA-N
XLogP6.18
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.48
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-dichloro-4-[[3-(1,1,1-trifluoropropan-2-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155269003
5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxamide
CID 163600851
2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166847581
2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 166847876
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide
CID 22339551
2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268257
2-[3,5-dichloro-4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268279
1-[5-(2,6-dichloro-4-nitrophenoxy)-1H-indol-3-yl]propan-1-one
CID 155268307
2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268313
Methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1-(4-methylphenyl)sulfonylindole-3-carboxylate
CID 155268323
2-[3,5-dichloro-4-[(3-cyclopentyl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268369
6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 155268389

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane?
The IUPAC name of 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane (CID 155720349) is 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane.
What is the SMILES notation for 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane?
The canonical SMILES for 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane is CC.CC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C5CN5)c(=O)[nH]c4=O)cc3Cl)cc12.CCCC.
What is the InChIKey of 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane?
The InChIKey is DAXILSXUXPNTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O4.C4H10.C2H6/c1-9(29)13-7-24-16-3-2-11(6-12(13)16)32-19-14(22)4-10(5-15(19)23)28-21(31)26-20(30)18(27-28)17-8-25-17;1-3-4-2;1-2/h2-7,17,24-25H,8H2,1H3,(H,26,30,31);3-4H2,1-2H3;1-2H3.
What are the key properties of 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane?
2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane has a molecular weight of 560.48 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 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]-6-(aziridin-2-yl)-1,2,4-triazine-3,5-dione;butane;ethane is sourced from PubChem (CID 155720349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).