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

C38H43N7O2 — CID 67856497

IUPAC3-(4-aminobutyl)-1H-indole-6-carbonitrile;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(CCCCN)c[nH]c2c1.N#Cc1ccc2c(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1
InChIInChI=1S/C25H28N4O2.C13H15N3/c26-17-19-4-6-22-20(18-27-23(22)15-19)3-1-2-8-28-9-11-29(12-10-28)21-5-7-24-25(16-21)31-14-13-30-24;14-6-2-1-3-11-9-16-13-7-10(8-15)4-5-12(11)13/h4-7,15-16,18,27H,1-3,8-14H2;4-5,7,9,16H,1-3,6,14H2
InChIKeyKJSFDVZNYFBZBS-UHFFFAOYSA-N
MW629.81 g/mol
LogP6.28
Rot. Bonds10

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

3-(4-aminobutyl)-1H-indole-6-carbonitrile;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-6-carbonitrile (PubChem CID 67856497) has the molecular formula C38H43N7O2 and a molecular weight of 629.81 g/mol. Its IUPAC name is 3-(4-aminobutyl)-1H-indole-6-carbonitrile;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-(4-aminobutyl)-1H-indole-6-carbonitrile;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-6-carbonitrile
PubChem CID67856497
Molecular FormulaC38H43N7O2
Molecular Weight629.81 g/mol
Exact Mass629.35
IUPAC Name3-(4-aminobutyl)-1H-indole-6-carbonitrile;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(CCCCN)c[nH]c2c1.N#Cc1ccc2c(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1
InChIInChI=1S/C25H28N4O2.C13H15N3/c26-17-19-4-6-22-20(18-27-23(22)15-19)3-1-2-8-28-9-11-29(12-10-28)21-5-7-24-25(16-21)31-14-13-30-24;14-6-2-1-3-11-9-16-13-7-10(8-15)4-5-12(11)13/h4-7,15-16,18,27H,1-3,8-14H2;4-5,7,9,16H,1-3,6,14H2
InChIKeyKJSFDVZNYFBZBS-UHFFFAOYSA-N
XLogP6.28
TPSA130.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.81
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-1H-indole-6-carbonitrile;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-6-carbonitrile?
The IUPAC name of 3-(4-aminobutyl)-1H-indole-6-carbonitrile;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-6-carbonitrile (CID 67856497) is 3-(4-aminobutyl)-1H-indole-6-carbonitrile;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-(4-aminobutyl)-1H-indole-6-carbonitrile;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-6-carbonitrile?
The canonical SMILES for 3-(4-aminobutyl)-1H-indole-6-carbonitrile;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-6-carbonitrile is N#Cc1ccc2c(CCCCN)c[nH]c2c1.N#Cc1ccc2c(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1.
What is the InChIKey of 3-(4-aminobutyl)-1H-indole-6-carbonitrile;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-6-carbonitrile?
The InChIKey is KJSFDVZNYFBZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2.C13H15N3/c26-17-19-4-6-22-20(18-27-23(22)15-19)3-1-2-8-28-9-11-29(12-10-28)21-5-7-24-25(16-21)31-14-13-30-24;14-6-2-1-3-11-9-16-13-7-10(8-15)4-5-12(11)13/h4-7,15-16,18,27H,1-3,8-14H2;4-5,7,9,16H,1-3,6,14H2.
What are the key properties of 3-(4-aminobutyl)-1H-indole-6-carbonitrile;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-6-carbonitrile?
3-(4-aminobutyl)-1H-indole-6-carbonitrile;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-6-carbonitrile has a molecular weight of 629.81 g/mol, XLogP of 6.28, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-1H-indole-6-carbonitrile;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 67856497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).