3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

C24H28N6 — CID 10621021

IUPAC3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIInChI=1S/C24H28N6/c1-2-5-20(6-3-1)17-29-13-11-28(12-14-29)10-4-7-21-16-25-24-9-8-22(15-23(21)24)30-18-26-27-19-30/h1-3,5-6,8-9,15-16,18-19,25H,4,7,10-14,17H2
InChIKeyPPQXZSWFDQGWBH-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.50
Rot. Bonds7

About 3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10621021) has the molecular formula C24H28N6 and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10621021
Molecular FormulaC24H28N6
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIInChI=1S/C24H28N6/c1-2-5-20(6-3-1)17-29-13-11-28(12-14-29)10-4-7-21-16-25-24-9-8-22(15-23(21)24)30-18-26-27-19-30/h1-3,5-6,8-9,15-16,18-19,25H,4,7,10-14,17H2
InChIKeyPPQXZSWFDQGWBH-UHFFFAOYSA-N
XLogP3.50
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10621021) is 3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1.
What is the InChIKey of 3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is PPQXZSWFDQGWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6/c1-2-5-20(6-3-1)17-29-13-11-28(12-14-29)10-4-7-21-16-25-24-9-8-22(15-23(21)24)30-18-26-27-19-30/h1-3,5-6,8-9,15-16,18-19,25H,4,7,10-14,17H2.
What are the key properties of 3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 400.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10621021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).