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

C25H30N6 — CID 10573843

IUPAC3-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C25H30N6/c1-20(21-6-3-2-4-7-21)30-14-12-29(13-15-30)11-5-8-22-17-26-25-10-9-23(16-24(22)25)31-18-27-28-19-31/h2-4,6-7,9-10,16-20,26H,5,8,11-15H2,1H3
InChIKeyTURYEXIBCHPDSK-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.06
Rot. Bonds7

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

3-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10573843) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is 3-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10573843
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name3-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C25H30N6/c1-20(21-6-3-2-4-7-21)30-14-12-29(13-15-30)11-5-8-22-17-26-25-10-9-23(16-24(22)25)31-18-27-28-19-31/h2-4,6-7,9-10,16-20,26H,5,8,11-15H2,1H3
InChIKeyTURYEXIBCHPDSK-UHFFFAOYSA-N
XLogP4.06
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10573843) is 3-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is CC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1.
What is the InChIKey of 3-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is TURYEXIBCHPDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6/c1-20(21-6-3-2-4-7-21)30-14-12-29(13-15-30)11-5-8-22-17-26-25-10-9-23(16-24(22)25)31-18-27-28-19-31/h2-4,6-7,9-10,16-20,26H,5,8,11-15H2,1H3.
What are the key properties of 3-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[4-(1-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 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10573843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).