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

C22H17Cl2N5O3 — CID 155268413

IUPAC2-[3,5-dichloro-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)Cc1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C22H17Cl2N5O3/c1-11(2)5-12-10-26-18-4-3-14(8-15(12)18)32-20-16(23)6-13(7-17(20)24)29-22(31)27-21(30)19(9-25)28-29/h3-4,6-8,10-11,26H,5H2,1-2H3,(H,27,30,31)
InChIKeyZEVDQDLPBXGOKP-UHFFFAOYSA-N
MW470.32 g/mol
LogP4.57
Rot. Bonds5

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

2-[3,5-dichloro-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 155268413) has the molecular formula C22H17Cl2N5O3 and a molecular weight of 470.32 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID155268413
Molecular FormulaC22H17Cl2N5O3
Molecular Weight470.32 g/mol
Exact Mass469.07
IUPAC Name2-[3,5-dichloro-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)Cc1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C22H17Cl2N5O3/c1-11(2)5-12-10-26-18-4-3-14(8-15(12)18)32-20-16(23)6-13(7-17(20)24)29-22(31)27-21(30)19(9-25)28-29/h3-4,6-8,10-11,26H,5H2,1-2H3,(H,27,30,31)
InChIKeyZEVDQDLPBXGOKP-UHFFFAOYSA-N
XLogP4.57
TPSA116.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-(2-methylpropyl)-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-(2-methylpropyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 155268413) is 2-[3,5-dichloro-4-[[3-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(C)Cc1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is ZEVDQDLPBXGOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N5O3/c1-11(2)5-12-10-26-18-4-3-14(8-15(12)18)32-20-16(23)6-13(7-17(20)24)29-22(31)27-21(30)19(9-25)28-29/h3-4,6-8,10-11,26H,5H2,1-2H3,(H,27,30,31).
What are the key properties of 2-[3,5-dichloro-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 470.32 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 155268413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).