5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline

C26H29BrN6 — CID 70343862

IUPAC5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2n1-c1ccccc1N(CCCN1CCC(c3c[nH]c4ccc(Br)cc34)CC1)C2
InChIInChI=1S/C26H29BrN6/c1-18-29-30-26-17-32(24-5-2-3-6-25(24)33(18)26)12-4-11-31-13-9-19(10-14-31)22-16-28-23-8-7-20(27)15-21(22)23/h2-3,5-8,15-16,19,28H,4,9-14,17H2,1H3
InChIKeyJDWGLFINARWZSJ-UHFFFAOYSA-N
MW505.46 g/mol
LogP5.41
Rot. Bonds5

About 5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline

5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 70343862) has the molecular formula C26H29BrN6 and a molecular weight of 505.46 g/mol. Its IUPAC name is 5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID70343862
Molecular FormulaC26H29BrN6
Molecular Weight505.46 g/mol
Exact Mass504.16
IUPAC Name5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2n1-c1ccccc1N(CCCN1CCC(c3c[nH]c4ccc(Br)cc34)CC1)C2
InChIInChI=1S/C26H29BrN6/c1-18-29-30-26-17-32(24-5-2-3-6-25(24)33(18)26)12-4-11-31-13-9-19(10-14-31)22-16-28-23-8-7-20(27)15-21(22)23/h2-3,5-8,15-16,19,28H,4,9-14,17H2,1H3
InChIKeyJDWGLFINARWZSJ-UHFFFAOYSA-N
XLogP5.41
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 70343862) is 5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1nnc2n1-c1ccccc1N(CCCN1CCC(c3c[nH]c4ccc(Br)cc34)CC1)C2.
What is the InChIKey of 5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is JDWGLFINARWZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN6/c1-18-29-30-26-17-32(24-5-2-3-6-25(24)33(18)26)12-4-11-31-13-9-19(10-14-31)22-16-28-23-8-7-20(27)15-21(22)23/h2-3,5-8,15-16,19,28H,4,9-14,17H2,1H3.
What are the key properties of 5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 505.46 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(5-bromo-1H-indol-3-yl)piperidin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 70343862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).