6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione

C14H13BrN4O2 — CID 67159276

IUPAC6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)c(Br)nn(CCc2c[nH]c3ccccc23)c1=O
InChIInChI=1S/C14H13BrN4O2/c1-18-13(20)12(15)17-19(14(18)21)7-6-9-8-16-11-5-3-2-4-10(9)11/h2-5,8,16H,6-7H2,1H3
InChIKeyOFCBQCSPYDARAL-UHFFFAOYSA-N
MW349.19 g/mol
LogP1.43
Rot. Bonds3

About 6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione

6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 67159276) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID67159276
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)c(Br)nn(CCc2c[nH]c3ccccc23)c1=O
InChIInChI=1S/C14H13BrN4O2/c1-18-13(20)12(15)17-19(14(18)21)7-6-9-8-16-11-5-3-2-4-10(9)11/h2-5,8,16H,6-7H2,1H3
InChIKeyOFCBQCSPYDARAL-UHFFFAOYSA-N
XLogP1.43
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(5-ethylimidazol-1-yl)ethyl]-1H-indole
CID 134268652
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3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one
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3-[2-(1H-indol-3-yl)ethyl]-2-methoxyquinazolin-4-one
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6-hydroxy-1,3-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-dione
CID 90716219
3-[2-(3-propan-2-yl-5-pyrimidin-5-ylpyrazol-1-yl)ethyl]-1H-indole
CID 175489562
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
7-(2-fluoroethyl)-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
CID 177374181
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 3349682
2-(1H-indol-3-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 121115997

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione (CID 67159276) is 6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione is Cn1c(=O)c(Br)nn(CCc2c[nH]c3ccccc23)c1=O.
What is the InChIKey of 6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is OFCBQCSPYDARAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-18-13(20)12(15)17-19(14(18)21)7-6-9-8-16-11-5-3-2-4-10(9)11/h2-5,8,16H,6-7H2,1H3.
What are the key properties of 6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione?
6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 349.19 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 67159276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).