1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone

C21H20N4O2 — CID 127027583

IUPAC1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C21H20N4O2/c26-20(13-15-14-22-18-7-3-1-5-16(15)18)24-9-11-25(12-10-24)21-17-6-2-4-8-19(17)27-23-21/h1-8,14,22H,9-13H2
InChIKeyJVZONUQFLRCSIN-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.20
Rot. Bonds3

About 1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone

1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 127027583) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID127027583
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C21H20N4O2/c26-20(13-15-14-22-18-7-3-1-5-16(15)18)24-9-11-25(12-10-24)21-17-6-2-4-8-19(17)27-23-21/h1-8,14,22H,9-13H2
InChIKeyJVZONUQFLRCSIN-UHFFFAOYSA-N
XLogP3.20
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone (CID 127027583) is 1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone is O=C(Cc1c[nH]c2ccccc12)N1CCN(c2noc3ccccc23)CC1.
What is the InChIKey of 1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is JVZONUQFLRCSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c26-20(13-15-14-22-18-7-3-1-5-16(15)18)24-9-11-25(12-10-24)21-17-6-2-4-8-19(17)27-23-21/h1-8,14,22H,9-13H2.
What are the key properties of 1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone?
1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 360.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 127027583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).