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

C24H28BrN3O2 — CID 19797312

IUPAC5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
SMILESBrc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C24H28BrN3O2/c25-19-4-6-22-21(15-19)18(17-26-22)3-1-2-8-27-9-11-28(12-10-27)20-5-7-23-24(16-20)30-14-13-29-23/h4-7,15-17,26H,1-3,8-14H2
InChIKeyHNKPEROZFHHMTI-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.85
Rot. Bonds6

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

5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole (PubChem CID 19797312) has the molecular formula C24H28BrN3O2 and a molecular weight of 470.41 g/mol. Its IUPAC name is 5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
PubChem CID19797312
Molecular FormulaC24H28BrN3O2
Molecular Weight470.41 g/mol
Exact Mass469.14
IUPAC Name5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
SMILESBrc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C24H28BrN3O2/c25-19-4-6-22-21(15-19)18(17-26-22)3-1-2-8-27-9-11-28(12-10-27)20-5-7-23-24(16-20)30-14-13-29-23/h4-7,15-17,26H,1-3,8-14H2
InChIKeyHNKPEROZFHHMTI-UHFFFAOYSA-N
XLogP4.85
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
CID 67856503
3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
CID 67856502
3-(3-chloropropyl)-1H-indole-6-carbonitrile;3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-1H-indole-6-carbonitrile
CID 67856496
3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine
CID 67856424
3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72735021
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-amine
CID 19936462
3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 10276872
3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-5-methoxy-1H-indole
CID 19438866
3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 11751791
3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-bromo-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one
CID 166633146
4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole
CID 67856390
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole?
The IUPAC name of 5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole (CID 19797312) is 5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole?
The canonical SMILES for 5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole is Brc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.
What is the InChIKey of 5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole?
The InChIKey is HNKPEROZFHHMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O2/c25-19-4-6-22-21(15-19)18(17-26-22)3-1-2-8-27-9-11-28(12-10-27)20-5-7-23-24(16-20)30-14-13-29-23/h4-7,15-17,26H,1-3,8-14H2.
What are the key properties of 5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole?
5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole has a molecular weight of 470.41 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole is sourced from PubChem (CID 19797312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).