2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C19H11Cl2N5O3 — CID 170928985

IUPAC2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCOc1ccc2c(ccn2-c2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)c1
InChIInChI=1S/C19H11Cl2N5O3/c1-29-12-2-3-16-10(6-12)4-5-25(16)17-13(20)7-11(8-14(17)21)26-19(28)23-18(27)15(9-22)24-26/h2-8H,1H3,(H,23,27,28)
InChIKeyOQEIQUOAQQFLAI-UHFFFAOYSA-N
MW428.24 g/mol
LogP3.05
Rot. Bonds3

About 2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 170928985) has the molecular formula C19H11Cl2N5O3 and a molecular weight of 428.24 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID170928985
Molecular FormulaC19H11Cl2N5O3
Molecular Weight428.24 g/mol
Exact Mass427.02
IUPAC Name2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCOc1ccc2c(ccn2-c2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)c1
InChIInChI=1S/C19H11Cl2N5O3/c1-29-12-2-3-16-10(6-12)4-5-25(16)17-13(20)7-11(8-14(17)21)26-19(28)23-18(27)15(9-22)24-26/h2-8H,1H3,(H,23,27,28)
InChIKeyOQEIQUOAQQFLAI-UHFFFAOYSA-N
XLogP3.05
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 170928985) is 2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is COc1ccc2c(ccn2-c2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is OQEIQUOAQQFLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N5O3/c1-29-12-2-3-16-10(6-12)4-5-25(16)17-13(20)7-11(8-14(17)21)26-19(28)23-18(27)15(9-22)24-26/h2-8H,1H3,(H,23,27,28).
What are the key properties of 2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 428.24 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(5-methoxyindol-1-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 170928985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).