1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione

C28H26ClN3O2 — CID 110173159

IUPAC1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(Cc2ccccc2)CC1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C28H26ClN3O2/c29-23-12-10-22(11-13-23)19-32-20-25(24-8-4-5-9-26(24)32)27(33)28(34)31-16-14-30(15-17-31)18-21-6-2-1-3-7-21/h1-13,20H,14-19H2
InChIKeyMKBYTCMQPOZURF-UHFFFAOYSA-N
MW471.99 g/mol
LogP4.87
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione

1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione (PubChem CID 110173159) has the molecular formula C28H26ClN3O2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
PubChem CID110173159
Molecular FormulaC28H26ClN3O2
Molecular Weight471.99 g/mol
Exact Mass471.17
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(Cc2ccccc2)CC1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C28H26ClN3O2/c29-23-12-10-22(11-13-23)19-32-20-25(24-8-4-5-9-26(24)32)27(33)28(34)31-16-14-30(15-17-31)18-21-6-2-1-3-7-21/h1-13,20H,14-19H2
InChIKeyMKBYTCMQPOZURF-UHFFFAOYSA-N
XLogP4.87
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
CID 110173436
1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
CID 110173158
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl chloride
CID 10980477
1-benzyl-N-[2-(4-benzylpiperazin-1-yl)ethyl]indole-3-carboxamide
CID 10623524
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide
CID 5302284
(1-benzylindol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 10735404
1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione
CID 54041641
[1-[(4-chlorophenyl)methyl]indol-3-yl]-(furan-2-yl)methanone
CID 955150
1-[1-[4-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]butyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 53248812
N-(2-chlorophenyl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 5303659
1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 54580817
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione (CID 110173159) is 1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(Cc2ccccc2)CC1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione?
The InChIKey is MKBYTCMQPOZURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2/c29-23-12-10-22(11-13-23)19-32-20-25(24-8-4-5-9-26(24)32)27(33)28(34)31-16-14-30(15-17-31)18-21-6-2-1-3-7-21/h1-13,20H,14-19H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione?
1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione has a molecular weight of 471.99 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 110173159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).