5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole

C20H22N6 — CID 164619533

IUPAC5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole
SMILESc1ccc2c(-c3ccc4c(c3)nnn4CCN3CCNCC3)c[nH]c2c1
InChIInChI=1S/C20H22N6/c1-2-4-18-16(3-1)17(14-22-18)15-5-6-20-19(13-15)23-24-26(20)12-11-25-9-7-21-8-10-25/h1-6,13-14,21-22H,7-12H2
InChIKeySYUKRGUWSXQFQM-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.48
Rot. Bonds4

About 5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole

5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole (PubChem CID 164619533) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is 5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole.

Molecular Properties

Compound Name5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole
PubChem CID164619533
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole
SMILESc1ccc2c(-c3ccc4c(c3)nnn4CCN3CCNCC3)c[nH]c2c1
InChIInChI=1S/C20H22N6/c1-2-4-18-16(3-1)17(14-22-18)15-5-6-20-19(13-15)23-24-26(20)12-11-25-9-7-21-8-10-25/h1-6,13-14,21-22H,7-12H2
InChIKeySYUKRGUWSXQFQM-UHFFFAOYSA-N
XLogP2.48
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,3'-Diindolylmethane
CID 3071
Beta-Carboline
CID 64961
Harman
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LY 367265
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3-Methyl-9h-pyrido[3,4-b]indole
CID 13315103
1H-Indole, 7-(1-piperazinyl)-
CID 3069502
9H-Pyrido(3,4-b)indole, 1-methyl-, hydrochloride (1:1)
CID 5487918
2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
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5-(3-Benzylpyrrolidin-3-YL)-1H-indole (structural mix)
CID 44230732
3-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 6618861
Eudistomin U
CID 10334023
3-((4-benzylpiperazino)methyl)-1H-indole
CID 563075

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole?
The IUPAC name of 5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole (CID 164619533) is 5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole.
What is the SMILES notation for 5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole?
The canonical SMILES for 5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole is c1ccc2c(-c3ccc4c(c3)nnn4CCN3CCNCC3)c[nH]c2c1.
What is the InChIKey of 5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole?
The InChIKey is SYUKRGUWSXQFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6/c1-2-4-18-16(3-1)17(14-22-18)15-5-6-20-19(13-15)23-24-26(20)12-11-25-9-7-21-8-10-25/h1-6,13-14,21-22H,7-12H2.
What are the key properties of 5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole?
5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole has a molecular weight of 346.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole is sourced from PubChem (CID 164619533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).