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

C26H20Cl2N4O3 — CID 155720257

IUPAC2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
SMILESCc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(C(C)c5ccccc5)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C26H20Cl2N4O3/c1-14(16-6-4-3-5-7-16)20-13-29-23-9-8-18(12-19(20)23)35-24-21(27)10-17(11-22(24)28)32-26(34)30-25(33)15(2)31-32/h3-14,29H,1-2H3,(H,30,33,34)
InChIKeyZFYZYYUEKRZBNM-UHFFFAOYSA-N
MW507.38 g/mol
LogP5.96
Rot. Bonds5

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

2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione (PubChem CID 155720257) has the molecular formula C26H20Cl2N4O3 and a molecular weight of 507.38 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
PubChem CID155720257
Molecular FormulaC26H20Cl2N4O3
Molecular Weight507.38 g/mol
Exact Mass506.09
IUPAC Name2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
SMILESCc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(C(C)c5ccccc5)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C26H20Cl2N4O3/c1-14(16-6-4-3-5-7-16)20-13-29-23-9-8-18(12-19(20)23)35-24-21(27)10-17(11-22(24)28)32-26(34)30-25(33)15(2)31-32/h3-14,29H,1-2H3,(H,30,33,34)
InChIKeyZFYZYYUEKRZBNM-UHFFFAOYSA-N
XLogP5.96
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-6-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione (CID 155720257) is 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione is Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(C(C)c5ccccc5)c4c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is ZFYZYYUEKRZBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O3/c1-14(16-6-4-3-5-7-16)20-13-29-23-9-8-18(12-19(20)23)35-24-21(27)10-17(11-22(24)28)32-26(34)30-25(33)15(2)31-32/h3-14,29H,1-2H3,(H,30,33,34).
What are the key properties of 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 507.38 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]-6-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155720257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).