2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C23H18Cl2N6O3 — CID 167477295

IUPAC2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC1(C)CNCc2[nH]c3ccc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)cc3c21
InChIInChI=1S/C23H18Cl2N6O3/c1-23(2)10-27-9-18-19(23)13-7-12(3-4-16(13)28-18)34-20-14(24)5-11(6-15(20)25)31-22(33)29-21(32)17(8-26)30-31/h3-7,27-28H,9-10H2,1-2H3,(H,29,32,33)
InChIKeyKHBWZBBCKGADHE-UHFFFAOYSA-N
MW497.34 g/mol
LogP3.75
Rot. Bonds3

About 2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167477295) has the molecular formula C23H18Cl2N6O3 and a molecular weight of 497.34 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID167477295
Molecular FormulaC23H18Cl2N6O3
Molecular Weight497.34 g/mol
Exact Mass496.08
IUPAC Name2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC1(C)CNCc2[nH]c3ccc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)cc3c21
InChIInChI=1S/C23H18Cl2N6O3/c1-23(2)10-27-9-18-19(23)13-7-12(3-4-16(13)28-18)34-20-14(24)5-11(6-15(20)25)31-22(33)29-21(32)17(8-26)30-31/h3-7,27-28H,9-10H2,1-2H3,(H,29,32,33)
InChIKeyKHBWZBBCKGADHE-UHFFFAOYSA-N
XLogP3.75
TPSA128.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.34
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Related Compounds

2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167477370
2-[3-chloro-5-methyl-4-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167477326
2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 164913289
2-[3,5-dichloro-4-[[6-oxo-1-(1,1,3-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 175460483
2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium
CID 164942915
2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162137288
2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
CID 156644703
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
2-[3,5-dichloro-4-[(5-oxo-2-propan-2-yl-1H-pyrazol-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162212538
2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 170245506
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981237
2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
CID 155720432

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167477295) is 2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC1(C)CNCc2[nH]c3ccc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)cc3c21.
What is the InChIKey of 2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is KHBWZBBCKGADHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N6O3/c1-23(2)10-27-9-18-19(23)13-7-12(3-4-16(13)28-18)34-20-14(24)5-11(6-15(20)25)31-22(33)29-21(32)17(8-26)30-31/h3-7,27-28H,9-10H2,1-2H3,(H,29,32,33).
What are the key properties of 2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 497.34 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167477295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).