3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole

C26H31N3O2 — CID 19438906

IUPAC3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole
SMILESCOCc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4)CC3)c2c1
InChIInChI=1S/C26H31N3O2/c1-30-19-20-5-7-25-24(16-20)22(18-27-25)4-2-3-10-28-11-13-29(14-12-28)23-6-8-26-21(17-23)9-15-31-26/h5-9,15-18,27H,2-4,10-14,19H2,1H3
InChIKeyKNTGQPJYKVSUFX-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.21
Rot. Bonds8

About 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole

3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole (PubChem CID 19438906) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole.

Molecular Properties

Compound Name3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole
PubChem CID19438906
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole
SMILESCOCc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4)CC3)c2c1
InChIInChI=1S/C26H31N3O2/c1-30-19-20-5-7-25-24(16-20)22(18-27-25)4-2-3-10-28-11-13-29(14-12-28)23-6-8-26-21(17-23)9-15-31-26/h5-9,15-18,27H,2-4,10-14,19H2,1H3
InChIKeyKNTGQPJYKVSUFX-UHFFFAOYSA-N
XLogP5.21
TPSA44.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole?
The IUPAC name of 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole (CID 19438906) is 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole.
What is the SMILES notation for 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole?
The canonical SMILES for 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole is COCc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole?
The InChIKey is KNTGQPJYKVSUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-30-19-20-5-7-25-24(16-20)22(18-27-25)4-2-3-10-28-11-13-29(14-12-28)23-6-8-26-21(17-23)9-15-31-26/h5-9,15-18,27H,2-4,10-14,19H2,1H3.
What are the key properties of 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole?
3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole has a molecular weight of 417.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-(methoxymethyl)-1H-indole is sourced from PubChem (CID 19438906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).