1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone

C28H25Cl2N3O2 — CID 50942893

IUPAC1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cc(C(=O)N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)c3ccccc32)cc1
InChIInChI=1S/C28H25Cl2N3O2/c1-19(34)21-7-9-22(10-8-21)33-18-24(23-4-2-3-5-27(23)33)28(35)32-14-12-31(13-15-32)17-20-6-11-25(29)26(30)16-20/h2-11,16,18H,12-15,17H2,1H3
InChIKeyKHZVFUDFQYYNKO-UHFFFAOYSA-N
MW506.43 g/mol
LogP6.10
Rot. Bonds5

About 1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone

1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone (PubChem CID 50942893) has the molecular formula C28H25Cl2N3O2 and a molecular weight of 506.43 g/mol. Its IUPAC name is 1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone
PubChem CID50942893
Molecular FormulaC28H25Cl2N3O2
Molecular Weight506.43 g/mol
Exact Mass505.13
IUPAC Name1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cc(C(=O)N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)c3ccccc32)cc1
InChIInChI=1S/C28H25Cl2N3O2/c1-19(34)21-7-9-22(10-8-21)33-18-24(23-4-2-3-5-27(23)33)28(35)32-14-12-31(13-15-32)17-20-6-11-25(29)26(30)16-20/h2-11,16,18H,12-15,17H2,1H3
InChIKeyKHZVFUDFQYYNKO-UHFFFAOYSA-N
XLogP6.10
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone (CID 50942893) is 1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone is CC(=O)c1ccc(-n2cc(C(=O)N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)c3ccccc32)cc1.
What is the InChIKey of 1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone?
The InChIKey is KHZVFUDFQYYNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O2/c1-19(34)21-7-9-22(10-8-21)33-18-24(23-4-2-3-5-27(23)33)28(35)32-14-12-31(13-15-32)17-20-6-11-25(29)26(30)16-20/h2-11,16,18H,12-15,17H2,1H3.
What are the key properties of 1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone?
1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone has a molecular weight of 506.43 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]indol-1-yl]phenyl]ethanone is sourced from PubChem (CID 50942893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).