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

C27H19Cl2N5O2 — CID 159131508

IUPAC2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(C)c5ccccc5)c4c3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C27H19Cl2N5O2/c1-15(17-6-4-3-5-7-17)21-14-31-24-9-8-19(12-20(21)24)36-26-22(28)10-18(11-23(26)29)34-27(35)32-16(2)25(13-30)33-34/h3-12,14-15,31H,2H2,1H3,(H,32,35)
InChIKeyOPRQWBLDEJMMOL-UHFFFAOYSA-N
MW516.39 g/mol
LogP7.34
Rot. Bonds5

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

2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 159131508) has the molecular formula C27H19Cl2N5O2 and a molecular weight of 516.39 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
PubChem CID159131508
Molecular FormulaC27H19Cl2N5O2
Molecular Weight516.39 g/mol
Exact Mass515.09
IUPAC Name2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(C)c5ccccc5)c4c3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C27H19Cl2N5O2/c1-15(17-6-4-3-5-7-17)21-14-31-24-9-8-19(12-20(21)24)36-26-22(28)10-18(11-23(26)29)34-27(35)32-16(2)25(13-30)33-34/h3-12,14-15,31H,2H2,1H3,(H,32,35)
InChIKeyOPRQWBLDEJMMOL-UHFFFAOYSA-N
XLogP7.34
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.39
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile with MolForge

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Related Compounds

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
6-amino-2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-ethynyl-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxamide;2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazin-6-yl]acetonitrile;2-[3,5-dichloro-4-[(3-phenyl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
CID 159467588
6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[4-[(5-hydroxy-6-phenyl-2-pyridinyl)methyl]-3,5-dimethylphenyl]-5-methylidene-1,2,4-triazin-3-one;5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1H-indole-3-carboxamide
CID 161119241
2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
CID 170100355
2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
CID 167583258
5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide;5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N-propan-2-yl-1H-indole-3-carboxamide;2-[3,5-dichloro-4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-5-methylidene-1,2,4-triazin-3-one;2-[3,5-dichloro-4-[(3-propyl-1H-pyrrolo[3,2-b]pyridin-5-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
CID 160786084
2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
CID 167661331
2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazin-6-yl]acetonitrile
CID 159467590
2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[2-(6-oxo-1-propan-2-ylpyridazin-3-yl)propan-2-yl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
CID 167650207
6-amino-2-[4-[[5-[(2R)-butan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclobutyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[4-[(5-hydroxy-6-phenyl-2-pyridinyl)methyl]-3,5-dimethylphenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z)-3-carbamoyl-4-methylhex-2-enimidate;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-methylhex-2-enimidate;2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
CID 163467149
5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole
CID 22669624
2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;1-ethyl-2-propylbenzene
CID 155720420

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (CID 159131508) is 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-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]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(C)c5ccccc5)c4c3)c(Cl)c2)N=C1C#N.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is OPRQWBLDEJMMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N5O2/c1-15(17-6-4-3-5-7-17)21-14-31-24-9-8-19(12-20(21)24)36-26-22(28)10-18(11-23(26)29)34-27(35)32-16(2)25(13-30)33-34/h3-12,14-15,31H,2H2,1H3,(H,32,35).
What are the key properties of 2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 516.39 g/mol, XLogP of 7.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 159131508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).