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

C21H26N8 — CID 10548444

IUPAC3-[3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1
InChIInChI=1S/C21H26N8/c1(7-27-8-10-28(11-9-27)14-21-22-5-6-23-21)2-17-13-24-20-4-3-18(12-19(17)20)29-15-25-26-16-29/h3-6,12-13,15-16,24H,1-2,7-11,14H2,(H,22,23)
InChIKeyVIRXHPTUPCUXTR-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.22
Rot. Bonds7

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

3-[3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10548444) has the molecular formula C21H26N8 and a molecular weight of 390.50 g/mol. Its IUPAC name is 3-[3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10548444
Molecular FormulaC21H26N8
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Name3-[3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1
InChIInChI=1S/C21H26N8/c1(7-27-8-10-28(11-9-27)14-21-22-5-6-23-21)2-17-13-24-20-4-3-18(12-19(17)20)29-15-25-26-16-29/h3-6,12-13,15-16,24H,1-2,7-11,14H2,(H,22,23)
InChIKeyVIRXHPTUPCUXTR-UHFFFAOYSA-N
XLogP2.22
TPSA81.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10548444) is 3-[3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1.
What is the InChIKey of 3-[3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is VIRXHPTUPCUXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8/c1(7-27-8-10-28(11-9-27)14-21-22-5-6-23-21)2-17-13-24-20-4-3-18(12-19(17)20)29-15-25-26-16-29/h3-6,12-13,15-16,24H,1-2,7-11,14H2,(H,22,23).
What are the key properties of 3-[3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 390.50 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10548444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).