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

C26H17Cl2N5O3 — CID 155268398

IUPAC2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(c1ccccc1)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C26H17Cl2N5O3/c1-14(15-5-3-2-4-6-15)19-13-30-22-8-7-17(11-18(19)22)36-24-20(27)9-16(10-21(24)28)33-26(35)31-25(34)23(12-29)32-33/h2-11,13-14,30H,1H3,(H,31,34,35)
InChIKeyJSZUNXXYMOWFSM-UHFFFAOYSA-N
MW518.36 g/mol
LogP5.52
Rot. Bonds5

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

2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 155268398) has the molecular formula C26H17Cl2N5O3 and a molecular weight of 518.36 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID155268398
Molecular FormulaC26H17Cl2N5O3
Molecular Weight518.36 g/mol
Exact Mass517.07
IUPAC Name2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(c1ccccc1)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C26H17Cl2N5O3/c1-14(15-5-3-2-4-6-15)19-13-30-22-8-7-17(11-18(19)22)36-24-20(27)9-16(10-21(24)28)33-26(35)31-25(34)23(12-29)32-33/h2-11,13-14,30H,1H3,(H,31,34,35)
InChIKeyJSZUNXXYMOWFSM-UHFFFAOYSA-N
XLogP5.52
TPSA116.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.36
LogP ≤ 55.52
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-(1-phenylethyl)-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-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 155268398) is 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-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-(1-phenylethyl)-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-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(c1ccccc1)c1c[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-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is JSZUNXXYMOWFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N5O3/c1-14(15-5-3-2-4-6-15)19-13-30-22-8-7-17(11-18(19)22)36-24-20(27)9-16(10-21(24)28)33-26(35)31-25(34)23(12-29)32-33/h2-11,13-14,30H,1H3,(H,31,34,35).
What are the key properties of 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 518.36 g/mol, XLogP of 5.52, 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-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 155268398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).