3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol

C26H32N6O — CID 67594131

IUPAC3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol
SMILESOCCC(c1ccccc1)N1CCNCC1CCCc1c[nH]c2ccc(-n3cnnc3)cc12
InChIInChI=1S/C26H32N6O/c33-14-11-26(20-5-2-1-3-6-20)32-13-12-27-17-23(32)8-4-7-21-16-28-25-10-9-22(15-24(21)25)31-18-29-30-19-31/h1-3,5-6,9-10,15-16,18-19,23,26-28,33H,4,7-8,11-14,17H2
InChIKeyZWIHENDNGXTEBU-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.47
Rot. Bonds9

About 3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol

3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol (PubChem CID 67594131) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol
PubChem CID67594131
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol
SMILESOCCC(c1ccccc1)N1CCNCC1CCCc1c[nH]c2ccc(-n3cnnc3)cc12
InChIInChI=1S/C26H32N6O/c33-14-11-26(20-5-2-1-3-6-20)32-13-12-27-17-23(32)8-4-7-21-16-28-25-10-9-22(15-24(21)25)31-18-29-30-19-31/h1-3,5-6,9-10,15-16,18-19,23,26-28,33H,4,7-8,11-14,17H2
InChIKeyZWIHENDNGXTEBU-UHFFFAOYSA-N
XLogP3.47
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol (CID 67594131) is 3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol is OCCC(c1ccccc1)N1CCNCC1CCCc1c[nH]c2ccc(-n3cnnc3)cc12.
What is the InChIKey of 3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol?
The InChIKey is ZWIHENDNGXTEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c33-14-11-26(20-5-2-1-3-6-20)32-13-12-27-17-23(32)8-4-7-21-16-28-25-10-9-22(15-24(21)25)31-18-29-30-19-31/h1-3,5-6,9-10,15-16,18-19,23,26-28,33H,4,7-8,11-14,17H2.
What are the key properties of 3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol?
3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol has a molecular weight of 444.58 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[2-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 67594131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).