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

C25H30N6 — CID 10645471

IUPAC3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIInChI=1S/C25H30N6/c1-2-5-21(6-3-1)10-12-30-15-13-29(14-16-30)11-4-7-22-18-26-25-9-8-23(17-24(22)25)31-19-27-28-20-31/h1-3,5-6,8-9,17-20,26H,4,7,10-16H2
InChIKeyNRYCUQFVARKWSL-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.54
Rot. Bonds8

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

3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10645471) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is 3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10645471
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIInChI=1S/C25H30N6/c1-2-5-21(6-3-1)10-12-30-15-13-29(14-16-30)11-4-7-22-18-26-25-9-8-23(17-24(22)25)31-19-27-28-20-31/h1-3,5-6,8-9,17-20,26H,4,7,10-16H2
InChIKeyNRYCUQFVARKWSL-UHFFFAOYSA-N
XLogP3.54
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10645471) is 3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is c1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1.
What is the InChIKey of 3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is NRYCUQFVARKWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6/c1-2-5-21(6-3-1)10-12-30-15-13-29(14-16-30)11-4-7-22-18-26-25-9-8-23(17-24(22)25)31-19-27-28-20-31/h1-3,5-6,8-9,17-20,26H,4,7,10-16H2.
What are the key properties of 3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 414.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10645471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).