3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C25H28N4O2 — CID 11362047

IUPAC3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H28N4O2/c26-17-19-4-6-23-22(15-19)20(18-27-23)3-1-2-8-28-9-11-29(12-10-28)21-5-7-24-25(16-21)31-14-13-30-24/h4-7,15-16,18,27H,1-3,8-14H2
InChIKeyXDVASTBBJDCVRN-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.96
Rot. Bonds6

About 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 11362047) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID11362047
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H28N4O2/c26-17-19-4-6-23-22(15-19)20(18-27-23)3-1-2-8-28-9-11-29(12-10-28)21-5-7-24-25(16-21)31-14-13-30-24/h4-7,15-16,18,27H,1-3,8-14H2
InChIKeyXDVASTBBJDCVRN-UHFFFAOYSA-N
XLogP3.96
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.96
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'}

Analyze 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile with MolForge

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Related Compounds

Donitriptan
CID 197706
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4-Phenylamino-3-quinolinecarbonitrile 21
CID 5330090
4-Phenylamino-3-quinolinecarbonitrile 22
CID 5330091
4-Phenylamino-3-quinolinecarbonitrile 23
CID 5330092
3-(1H-indol-3-yl)-6,7-dimethoxy-quinoline
CID 9972296
4-(1H-indol-4-ylamino)-5-[4-methoxy-3-(2-methoxyethoxy)phenyl]nicotinonitrile
CID 24865071
4-Indolylamino-5-phenyl-3-pyridinecarbonitrile, 7b
CID 24865072
1-[4-(diphenylmethyl)piperazin-1-yl]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 3858663
3-{4-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 9865114
3-{4-[4-(2-Oxo-2H-chromen-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 9867165
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-5-methoxy-1H-indole
CID 11154398

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 11362047) is 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is XDVASTBBJDCVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c26-17-19-4-6-23-22(15-19)20(18-27-23)3-1-2-8-28-9-11-29(12-10-28)21-5-7-24-25(16-21)31-14-13-30-24/h4-7,15-16,18,27H,1-3,8-14H2.
What are the key properties of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 416.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11362047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).