3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C24H26N4O2 — CID 11249411

IUPAC3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIInChI=1S/C24H26N4O2/c25-15-18-4-6-22-21(13-18)19(16-26-22)3-1-2-8-27-9-11-28(12-10-27)20-5-7-23-24(14-20)30-17-29-23/h4-7,13-14,16,26H,1-3,8-12,17H2
InChIKeyXBNXSLUDGIRCOM-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.91
Rot. Bonds6

About 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 11249411) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID11249411
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIInChI=1S/C24H26N4O2/c25-15-18-4-6-22-21(13-18)19(16-26-22)3-1-2-8-27-9-11-28(12-10-27)20-5-7-23-24(14-20)30-17-29-23/h4-7,13-14,16,26H,1-3,8-12,17H2
InChIKeyXBNXSLUDGIRCOM-UHFFFAOYSA-N
XLogP3.91
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 11249411) is 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is XBNXSLUDGIRCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c25-15-18-4-6-22-21(13-18)19(16-26-22)3-1-2-8-27-9-11-28(12-10-27)20-5-7-23-24(14-20)30-17-29-23/h4-7,13-14,16,26H,1-3,8-12,17H2.
What are the key properties of 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 402.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11249411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).