1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol

C29H33N3O2 — CID 3858663

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol
SMILESCc1c[nH]c2cccc(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c12
InChIInChI=1S/C29H33N3O2/c1-22-19-30-26-13-8-14-27(28(22)26)34-21-25(33)20-31-15-17-32(18-16-31)29(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,19,25,29-30,33H,15-18,20-21H2,1H3
InChIKeyWCIMODZEMJEZFL-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.62
Rot. Bonds8

About 1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol (PubChem CID 3858663) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol
PubChem CID3858663
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol
SMILESCc1c[nH]c2cccc(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c12
InChIInChI=1S/C29H33N3O2/c1-22-19-30-26-13-8-14-27(28(22)26)34-21-25(33)20-31-15-17-32(18-16-31)29(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,19,25,29-30,33H,15-18,20-21H2,1H3
InChIKeyWCIMODZEMJEZFL-UHFFFAOYSA-N
XLogP4.62
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol (CID 3858663) is 1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol is Cc1c[nH]c2cccc(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c12.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol?
The InChIKey is WCIMODZEMJEZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-22-19-30-26-13-8-14-27(28(22)26)34-21-25(33)20-31-15-17-32(18-16-31)29(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,19,25,29-30,33H,15-18,20-21H2,1H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol has a molecular weight of 455.60 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol is sourced from PubChem (CID 3858663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).