2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C25H15Cl2N5O3 — CID 155268257

IUPAC2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(Cc5ccccc5)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C25H15Cl2N5O3/c26-19-9-16(32-25(34)30-24(33)22(12-28)31-32)10-20(27)23(19)35-17-6-7-21-18(11-17)15(13-29-21)8-14-4-2-1-3-5-14/h1-7,9-11,13,29H,8H2,(H,30,33,34)
InChIKeyOGEVWKGKANYBJF-UHFFFAOYSA-N
MW504.33 g/mol
LogP4.96
Rot. Bonds5

About 2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 155268257) has the molecular formula C25H15Cl2N5O3 and a molecular weight of 504.33 g/mol. Its IUPAC name is 2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID155268257
Molecular FormulaC25H15Cl2N5O3
Molecular Weight504.33 g/mol
Exact Mass503.06
IUPAC Name2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(Cc5ccccc5)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C25H15Cl2N5O3/c26-19-9-16(32-25(34)30-24(33)22(12-28)31-32)10-20(27)23(19)35-17-6-7-21-18(11-17)15(13-29-21)8-14-4-2-1-3-5-14/h1-7,9-11,13,29H,8H2,(H,30,33,34)
InChIKeyOGEVWKGKANYBJF-UHFFFAOYSA-N
XLogP4.96
TPSA116.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.33
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 155268257) is 2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(Cc5ccccc5)c4c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is OGEVWKGKANYBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2N5O3/c26-19-9-16(32-25(34)30-24(33)22(12-28)31-32)10-20(27)23(19)35-17-6-7-21-18(11-17)15(13-29-21)8-14-4-2-1-3-5-14/h1-7,9-11,13,29H,8H2,(H,30,33,34).
What are the key properties of 2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 504.33 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-benzyl-1H-indol-5-yl)oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 155268257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).