5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione

C21H22ClN3O2 — CID 9171044

IUPAC5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
SMILESCc1ccccc1CN1CCN(CN2C(=O)C(=O)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C21H22ClN3O2/c1-15-4-2-3-5-16(15)13-23-8-10-24(11-9-23)14-25-19-7-6-17(22)12-18(19)20(26)21(25)27/h2-7,12H,8-11,13-14H2,1H3
InChIKeyYIHOYJAHHYABIL-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.95
Rot. Bonds4

About 5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione

5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione (PubChem CID 9171044) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
PubChem CID9171044
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
SMILESCc1ccccc1CN1CCN(CN2C(=O)C(=O)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C21H22ClN3O2/c1-15-4-2-3-5-16(15)13-23-8-10-24(11-9-23)14-25-19-7-6-17(22)12-18(19)20(26)21(25)27/h2-7,12H,8-11,13-14H2,1H3
InChIKeyYIHOYJAHHYABIL-UHFFFAOYSA-N
XLogP2.95
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]indole-2,3-dione
CID 7029235
1-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 7029246
4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 35943804
1-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]indole-2,3-dione
CID 9282637
(3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9171115
5-chloro-1-[(3-methyl-2-pyridinyl)methyl]indole-2,3-dione
CID 115886887
1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 31131755
5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622
5-chloro-1-[(2-nitrophenyl)methyl]indole-2,3-dione
CID 15150642
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 9330466
5-methyl-1-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-2,3-dione
CID 18281973
5-fluoro-7-methyl-1-[(2-methylphenyl)methyl]indole-2,3-dione
CID 106893652

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione (CID 9171044) is 5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione is Cc1ccccc1CN1CCN(CN2C(=O)C(=O)c3cc(Cl)ccc32)CC1.
What is the InChIKey of 5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The InChIKey is YIHOYJAHHYABIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-15-4-2-3-5-16(15)13-23-8-10-24(11-9-23)14-25-19-7-6-17(22)12-18(19)20(26)21(25)27/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione has a molecular weight of 383.88 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 9171044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).