2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone

C52H34Cl4N10O7 — CID 158710082

IUPAC2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone
SMILESCC(=O)c1ccccc1.CC(c1ccccc1)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.N#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]ccc4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C26H17Cl2N5O3.C18H9Cl2N5O3.C8H8O/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;19-12-6-10(25-18(27)23-17(26)15(8-21)24-25)7-13(20)16(12)28-11-1-2-14-9(5-11)3-4-22-14;1-7(9)8-5-3-2-4-6-8/h2-11,13-14,30H,1H3,(H,31,34,35);1-7,22H,(H,23,26,27);2-6H,1H3
InChIKeyIIPLPDGBGMTMCW-UHFFFAOYSA-N
MW1052.72 g/mol
LogP10.79
Rot. Bonds9

About 2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone

2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone (PubChem CID 158710082) has the molecular formula C52H34Cl4N10O7 and a molecular weight of 1052.72 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone
PubChem CID158710082
Molecular FormulaC52H34Cl4N10O7
Molecular Weight1052.72 g/mol
Exact Mass1050.14
IUPAC Name2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone
SMILESCC(=O)c1ccccc1.CC(c1ccccc1)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.N#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]ccc4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C26H17Cl2N5O3.C18H9Cl2N5O3.C8H8O/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;19-12-6-10(25-18(27)23-17(26)15(8-21)24-25)7-13(20)16(12)28-11-1-2-14-9(5-11)3-4-22-14;1-7(9)8-5-3-2-4-6-8/h2-11,13-14,30H,1H3,(H,31,34,35);1-7,22H,(H,23,26,27);2-6H,1H3
InChIKeyIIPLPDGBGMTMCW-UHFFFAOYSA-N
XLogP10.79
TPSA250.19 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.72
LogP ≤ 510.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone with MolForge

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Related Compounds

2-[3,5-dichloro-4-[[3-(1,1,1-trifluoropropan-2-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155269003
5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxamide
CID 163600851
2-[3,5-dichloro-4-[[3-(oxan-4-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166847581
2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 166847876
2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268257
2-[3,5-dichloro-4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268279
2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268313
2-[3,5-dichloro-4-[(3-cyclopentyl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268369
6-amino-2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 155268389
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
methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate
CID 155268400
5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carbonitrile
CID 155268410

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone?
The IUPAC name of 2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone (CID 158710082) is 2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone.
What is the SMILES notation for 2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone?
The canonical SMILES for 2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone is CC(=O)c1ccccc1.CC(c1ccccc1)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.N#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]ccc4c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone?
The InChIKey is IIPLPDGBGMTMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N5O3.C18H9Cl2N5O3.C8H8O/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;19-12-6-10(25-18(27)23-17(26)15(8-21)24-25)7-13(20)16(12)28-11-1-2-14-9(5-11)3-4-22-14;1-7(9)8-5-3-2-4-6-8/h2-11,13-14,30H,1H3,(H,31,34,35);1-7,22H,(H,23,26,27);2-6H,1H3.
What are the key properties of 2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone?
2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone has a molecular weight of 1052.72 g/mol, XLogP of 10.79, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(1H-indol-5-yloxy)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;1-phenylethanone is sourced from PubChem (CID 158710082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).