2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C23H17Cl2N5O4 — CID 166847581

IUPAC2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(C5CCOCC5)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H17Cl2N5O4/c24-17-7-13(30-23(32)28-22(31)20(10-26)29-30)8-18(25)21(17)34-14-1-2-19-15(9-14)16(11-27-19)12-3-5-33-6-4-12/h1-2,7-9,11-12,27H,3-6H2,(H,28,31,32)
InChIKeyZZGYFEXKFAZUQQ-UHFFFAOYSA-N
MW498.33 g/mol
LogP4.27
Rot. Bonds4

About 2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 166847581) has the molecular formula C23H17Cl2N5O4 and a molecular weight of 498.33 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID166847581
Molecular FormulaC23H17Cl2N5O4
Molecular Weight498.33 g/mol
Exact Mass497.07
IUPAC Name2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(C5CCOCC5)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H17Cl2N5O4/c24-17-7-13(30-23(32)28-22(31)20(10-26)29-30)8-18(25)21(17)34-14-1-2-19-15(9-14)16(11-27-19)12-3-5-33-6-4-12/h1-2,7-9,11-12,27H,3-6H2,(H,28,31,32)
InChIKeyZZGYFEXKFAZUQQ-UHFFFAOYSA-N
XLogP4.27
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 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) is 2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(C5CCOCC5)c4c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is ZZGYFEXKFAZUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N5O4/c24-17-7-13(30-23(32)28-22(31)20(10-26)29-30)8-18(25)21(17)34-14-1-2-19-15(9-14)16(11-27-19)12-3-5-33-6-4-12/h1-2,7-9,11-12,27H,3-6H2,(H,28,31,32).
What are the key properties of 2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 498.33 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 166847581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).