2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione;1-ethyl-2-(3-methylpentyl)benzene

C34H36Cl2N4O4 — CID 155720299

About 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione;1-ethyl-2-(3-methylpentyl)benzene

2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione;1-ethyl-2-(3-methylpentyl)benzene (PubChem CID 155720299) has the molecular formula C34H36Cl2N4O4 and a molecular weight of 635.59 g/mol. Its IUPAC name is 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione;1-ethyl-2-(3-methylpentyl)benzene.

Molecular Properties

• Compound Name: 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione;1-ethyl-2-(3-methylpentyl)benzene
• PubChem CID: 155720299
• Molecular Formula: C34H36Cl2N4O4
• Molecular Weight: 635.59 g/mol
• Exact Mass: 634.21
• IUPAC Name: 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione;1-ethyl-2-(3-methylpentyl)benzene
• SMILES: CC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C)c(=O)[nH]c4=O)cc3Cl)cc12.CCc1ccccc1CCC(C)CC
• InChI: InChI=1S/C20H14Cl2N4O4.C14H22/c1-9-19(28)24-20(29)26(25-9)11-5-15(21)18(16(22)6-11)30-12-3-4-17-13(7-12)14(8-23-17)10(2)27;1-4-12(3)10-11-14-9-7-6-8-13(14)5-2/h3-8,23H,1-2H3,(H,24,28,29);6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: BFPHZGOVGHWAAH-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 109.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.59
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione;1-ethyl-2-(3-methylpentyl)benzene?

The IUPAC name of 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione;1-ethyl-2-(3-methylpentyl)benzene (CID 155720299) is 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione;1-ethyl-2-(3-methylpentyl)benzene.

What is the SMILES notation for 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione;1-ethyl-2-(3-methylpentyl)benzene?

The canonical SMILES for 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione;1-ethyl-2-(3-methylpentyl)benzene is CC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C)c(=O)[nH]c4=O)cc3Cl)cc12.CCc1ccccc1CCC(C)CC.

What is the InChIKey of 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione;1-ethyl-2-(3-methylpentyl)benzene?

The InChIKey is BFPHZGOVGHWAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O4.C14H22/c1-9-19(28)24-20(29)26(25-9)11-5-15(21)18(16(22)6-11)30-12-3-4-17-13(7-12)14(8-23-17)10(2)27;1-4-12(3)10-11-14-9-7-6-8-13(14)5-2/h3-8,23H,1-2H3,(H,24,28,29);6-9,12H,4-5,10-11H2,1-3H3.

What are the key properties of 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione;1-ethyl-2-(3-methylpentyl)benzene?

2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione;1-ethyl-2-(3-methylpentyl)benzene has a molecular weight of 635.59 g/mol, XLogP of 8.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-acetyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione;1-ethyl-2-(3-methylpentyl)benzene is sourced from PubChem (CID 155720299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).