1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone

C35H44N6O2 — CID 161177802

IUPAC1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone
SMILESCC(=O)N1CCc2cc(N3CCN(Cc4ccccc4)CC3)ccc21.CC(=O)N1CCc2ccc(N3CCNCC3)cc21
InChIInChI=1S/C21H25N3O.C14H19N3O/c1-17(25)24-10-9-19-15-20(7-8-21(19)24)23-13-11-22(12-14-23)16-18-5-3-2-4-6-18;1-11(18)17-7-4-12-2-3-13(10-14(12)17)16-8-5-15-6-9-16/h2-8,15H,9-14,16H2,1H3;2-3,10,15H,4-9H2,1H3
InChIKeyUSAVAKFEPKSSEI-UHFFFAOYSA-N
MW580.78 g/mol
LogP3.92
Rot. Bonds4

About 1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone

1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 161177802) has the molecular formula C35H44N6O2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone
PubChem CID161177802
Molecular FormulaC35H44N6O2
Molecular Weight580.78 g/mol
Exact Mass580.35
IUPAC Name1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone
SMILESCC(=O)N1CCc2cc(N3CCN(Cc4ccccc4)CC3)ccc21.CC(=O)N1CCc2ccc(N3CCNCC3)cc21
InChIInChI=1S/C21H25N3O.C14H19N3O/c1-17(25)24-10-9-19-15-20(7-8-21(19)24)23-13-11-22(12-14-23)16-18-5-3-2-4-6-18;1-11(18)17-7-4-12-2-3-13(10-14(12)17)16-8-5-15-6-9-16/h2-8,15H,9-14,16H2,1H3;2-3,10,15H,4-9H2,1H3
InChIKeyUSAVAKFEPKSSEI-UHFFFAOYSA-N
XLogP3.92
TPSA62.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.78
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1-acetyl-2,3-dihydroindol-5-yl)piperazin-1-yl]ethanone
CID 82537881
1-(5-piperazin-1-yl-2,3-dihydroindol-1-yl)butan-1-one
CID 28707300
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 20866210
1-[5-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone
CID 141146332
1-(5-morpholin-4-yl-2,3-dihydroindol-1-yl)ethanone
CID 71684022
1-acetyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 46412762
N-(1-acetyl-2,3-dihydroindol-5-yl)-N-(1-benzylpiperidin-4-yl)cyclopropanecarboxamide
CID 4135021
1-[5-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroindol-1-yl]ethanone
CID 39441168
N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-2,2-dimethylpropanamide
CID 4692322
1-[5-(4-phenylpiperazine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 29264486
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-piperazin-1-ylpropan-1-one
CID 82136459
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 166519389

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone (CID 161177802) is 1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone is CC(=O)N1CCc2cc(N3CCN(Cc4ccccc4)CC3)ccc21.CC(=O)N1CCc2ccc(N3CCNCC3)cc21.
What is the InChIKey of 1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is USAVAKFEPKSSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.C14H19N3O/c1-17(25)24-10-9-19-15-20(7-8-21(19)24)23-13-11-22(12-14-23)16-18-5-3-2-4-6-18;1-11(18)17-7-4-12-2-3-13(10-14(12)17)16-8-5-15-6-9-16/h2-8,15H,9-14,16H2,1H3;2-3,10,15H,4-9H2,1H3.
What are the key properties of 1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone?
1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 580.78 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 161177802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).