2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

C21H16Cl2N4O5 — CID 155268405

IUPAC2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C(=O)O)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C21H16Cl2N4O5/c1-9(2)13-8-24-16-4-3-11(7-12(13)16)32-18-14(22)5-10(6-15(18)23)27-21(31)25-19(28)17(26-27)20(29)30/h3-9,24H,1-2H3,(H,29,30)(H,25,28,31)
InChIKeyRNJAKAAJVQAOOR-UHFFFAOYSA-N
MW475.29 g/mol
LogP4.32
Rot. Bonds5

About 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 155268405) has the molecular formula C21H16Cl2N4O5 and a molecular weight of 475.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
PubChem CID155268405
Molecular FormulaC21H16Cl2N4O5
Molecular Weight475.29 g/mol
Exact Mass474.05
IUPAC Name2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C(=O)O)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C21H16Cl2N4O5/c1-9(2)13-8-24-16-4-3-11(7-12(13)16)32-18-14(22)5-10(6-15(18)23)27-21(31)25-19(28)17(26-27)20(29)30/h3-9,24H,1-2H3,(H,29,30)(H,25,28,31)
InChIKeyRNJAKAAJVQAOOR-UHFFFAOYSA-N
XLogP4.32
TPSA130.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 155268405) is 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is CC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C(=O)O)c(=O)[nH]c4=O)cc3Cl)cc12.
What is the InChIKey of 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The InChIKey is RNJAKAAJVQAOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O5/c1-9(2)13-8-24-16-4-3-11(7-12(13)16)32-18-14(22)5-10(6-15(18)23)27-21(31)25-19(28)17(26-27)20(29)30/h3-9,24H,1-2H3,(H,29,30)(H,25,28,31).
What are the key properties of 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 475.29 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 155268405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).