5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide

C25H17Cl2N5O5 — CID 22339551

IUPAC5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide
SMILESO=C(NCc1cccc2[nH]ccc12)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C25H17Cl2N5O5/c26-18-8-14(32-25(36)31-22(34)12-30-32)9-19(27)23(18)37-15-4-5-21(33)17(10-15)24(35)29-11-13-2-1-3-20-16(13)6-7-28-20/h1-10,12,28,33H,11H2,(H,29,35)(H,31,34,36)
InChIKeyMJFXFAPKCBILCQ-UHFFFAOYSA-N
MW538.35 g/mol
LogP4.14
Rot. Bonds6

About 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide

5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide (PubChem CID 22339551) has the molecular formula C25H17Cl2N5O5 and a molecular weight of 538.35 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide
PubChem CID22339551
Molecular FormulaC25H17Cl2N5O5
Molecular Weight538.35 g/mol
Exact Mass537.06
IUPAC Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide
SMILESO=C(NCc1cccc2[nH]ccc12)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C25H17Cl2N5O5/c26-18-8-14(32-25(36)31-22(34)12-30-32)9-19(27)23(18)37-15-4-5-21(33)17(10-15)24(35)29-11-13-2-1-3-20-16(13)6-7-28-20/h1-10,12,28,33H,11H2,(H,29,35)(H,31,34,36)
InChIKeyMJFXFAPKCBILCQ-UHFFFAOYSA-N
XLogP4.14
TPSA142.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.35
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide?
The IUPAC name of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide (CID 22339551) is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide.
What is the SMILES notation for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide?
The canonical SMILES for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide is O=C(NCc1cccc2[nH]ccc12)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O.
What is the InChIKey of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide?
The InChIKey is MJFXFAPKCBILCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N5O5/c26-18-8-14(32-25(36)31-22(34)12-30-32)9-19(27)23(18)37-15-4-5-21(33)17(10-15)24(35)29-11-13-2-1-3-20-16(13)6-7-28-20/h1-10,12,28,33H,11H2,(H,29,35)(H,31,34,36).
What are the key properties of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide?
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide has a molecular weight of 538.35 g/mol, XLogP of 4.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1H-indol-4-ylmethyl)benzamide is sourced from PubChem (CID 22339551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).