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

C36H39N7O2 — CID 67856386

IUPAC3-(3-aminopropyl)-1H-indole-4-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-4-carbonitrile
SMILESN#Cc1cccc2[nH]cc(CCCN)c12.N#Cc1cccc2[nH]cc(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c12
InChIInChI=1S/C24H26N4O2.C12H13N3/c25-16-18-3-1-5-21-24(18)19(17-26-21)4-2-8-27-9-11-28(12-10-27)20-6-7-22-23(15-20)30-14-13-29-22;13-6-2-4-10-8-15-11-5-1-3-9(7-14)12(10)11/h1,3,5-7,15,17,26H,2,4,8-14H2;1,3,5,8,15H,2,4,6,13H2
InChIKeyNOZMIGHEKLPJQR-UHFFFAOYSA-N
MW601.76 g/mol
LogP5.50
Rot. Bonds8

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

3-(3-aminopropyl)-1H-indole-4-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-4-carbonitrile (PubChem CID 67856386) has the molecular formula C36H39N7O2 and a molecular weight of 601.76 g/mol. Its IUPAC name is 3-(3-aminopropyl)-1H-indole-4-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-4-carbonitrile.

Molecular Properties

Compound Name3-(3-aminopropyl)-1H-indole-4-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-4-carbonitrile
PubChem CID67856386
Molecular FormulaC36H39N7O2
Molecular Weight601.76 g/mol
Exact Mass601.32
IUPAC Name3-(3-aminopropyl)-1H-indole-4-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-4-carbonitrile
SMILESN#Cc1cccc2[nH]cc(CCCN)c12.N#Cc1cccc2[nH]cc(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c12
InChIInChI=1S/C24H26N4O2.C12H13N3/c25-16-18-3-1-5-21-24(18)19(17-26-21)4-2-8-27-9-11-28(12-10-27)20-6-7-22-23(15-20)30-14-13-29-22;13-6-2-4-10-8-15-11-5-1-3-9(7-14)12(10)11/h1,3,5-7,15,17,26H,2,4,8-14H2;1,3,5,8,15H,2,4,6,13H2
InChIKeyNOZMIGHEKLPJQR-UHFFFAOYSA-N
XLogP5.50
TPSA130.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-1H-indole-4-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-4-carbonitrile?
The IUPAC name of 3-(3-aminopropyl)-1H-indole-4-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-4-carbonitrile (CID 67856386) is 3-(3-aminopropyl)-1H-indole-4-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-4-carbonitrile.
What is the SMILES notation for 3-(3-aminopropyl)-1H-indole-4-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-4-carbonitrile?
The canonical SMILES for 3-(3-aminopropyl)-1H-indole-4-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-4-carbonitrile is N#Cc1cccc2[nH]cc(CCCN)c12.N#Cc1cccc2[nH]cc(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c12.
What is the InChIKey of 3-(3-aminopropyl)-1H-indole-4-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-4-carbonitrile?
The InChIKey is NOZMIGHEKLPJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2.C12H13N3/c25-16-18-3-1-5-21-24(18)19(17-26-21)4-2-8-27-9-11-28(12-10-27)20-6-7-22-23(15-20)30-14-13-29-22;13-6-2-4-10-8-15-11-5-1-3-9(7-14)12(10)11/h1,3,5-7,15,17,26H,2,4,8-14H2;1,3,5,8,15H,2,4,6,13H2.
What are the key properties of 3-(3-aminopropyl)-1H-indole-4-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-4-carbonitrile?
3-(3-aminopropyl)-1H-indole-4-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-4-carbonitrile has a molecular weight of 601.76 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-1H-indole-4-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-4-carbonitrile is sourced from PubChem (CID 67856386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).