5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole

C18H25N3O — CID 77090131

IUPAC5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole
SMILESc1cc2cc(CN3CCN(C4CCOCC4)CC3)ccc2[nH]1
InChIInChI=1S/C18H25N3O/c1-2-18-16(3-6-19-18)13-15(1)14-20-7-9-21(10-8-20)17-4-11-22-12-5-17/h1-3,6,13,17,19H,4-5,7-12,14H2
InChIKeyONQUAFQDAWEBAY-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.46
Rot. Bonds3

About 5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole

5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole (PubChem CID 77090131) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole
PubChem CID77090131
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole
SMILESc1cc2cc(CN3CCN(C4CCOCC4)CC3)ccc2[nH]1
InChIInChI=1S/C18H25N3O/c1-2-18-16(3-6-19-18)13-15(1)14-20-7-9-21(10-8-20)17-4-11-22-12-5-17/h1-3,6,13,17,19H,4-5,7-12,14H2
InChIKeyONQUAFQDAWEBAY-UHFFFAOYSA-N
XLogP2.46
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole?
The IUPAC name of 5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole (CID 77090131) is 5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole?
The canonical SMILES for 5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole is c1cc2cc(CN3CCN(C4CCOCC4)CC3)ccc2[nH]1.
What is the InChIKey of 5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole?
The InChIKey is ONQUAFQDAWEBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-2-18-16(3-6-19-18)13-15(1)14-20-7-9-21(10-8-20)17-4-11-22-12-5-17/h1-3,6,13,17,19H,4-5,7-12,14H2.
What are the key properties of 5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole?
5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole has a molecular weight of 299.42 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 77090131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).