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

C34H30ClN3O2 — CID 110173158

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C34H30ClN3O2/c35-28-17-15-25(16-18-28)23-38-24-30(29-13-7-8-14-31(29)38)33(39)34(40)37-21-19-36(20-22-37)32(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-18,24,32H,19-23H2
InChIKeyNYHOFOZOJPVBQZ-UHFFFAOYSA-N
MW548.09 g/mol
LogP6.46
Rot. Bonds7

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

1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione (PubChem CID 110173158) has the molecular formula C34H30ClN3O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
PubChem CID110173158
Molecular FormulaC34H30ClN3O2
Molecular Weight548.09 g/mol
Exact Mass547.20
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C34H30ClN3O2/c35-28-17-15-25(16-18-28)23-38-24-30(29-13-7-8-14-31(29)38)33(39)34(40)37-21-19-36(20-22-37)32(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-18,24,32H,19-23H2
InChIKeyNYHOFOZOJPVBQZ-UHFFFAOYSA-N
XLogP6.46
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 56.46
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-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
CID 110173159
1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
CID 110173436
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl chloride
CID 10980477
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide
CID 5302284
1-(1-benzylindol-3-yl)-2-(4-hydroxy-3-methyl-4-phenylpiperidin-1-yl)ethane-1,2-dione
CID 54041641
N-benzyl-4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92767870
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-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
CID 4049531
(4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone
CID 4603079
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-benzylindol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 10735404

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione (CID 110173158) is 1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione?
The InChIKey is NYHOFOZOJPVBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN3O2/c35-28-17-15-25(16-18-28)23-38-24-30(29-13-7-8-14-31(29)38)33(39)34(40)37-21-19-36(20-22-37)32(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-18,24,32H,19-23H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione?
1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione has a molecular weight of 548.09 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 110173158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).