1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione

C20H21ClN2O2 — CID 134136887

IUPAC1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione
SMILESCN(CCCCN1C(=O)C(=O)c2ccccc21)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O2/c1-22(14-15-8-10-16(21)11-9-15)12-4-5-13-23-18-7-3-2-6-17(18)19(24)20(23)25/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeyVWJKJYRBXMUCPS-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.78
Rot. Bonds7

About 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione

1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione (PubChem CID 134136887) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione
PubChem CID134136887
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione
SMILESCN(CCCCN1C(=O)C(=O)c2ccccc21)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O2/c1-22(14-15-8-10-16(21)11-9-15)12-4-5-13-23-18-7-3-2-6-17(18)19(24)20(23)25/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeyVWJKJYRBXMUCPS-UHFFFAOYSA-N
XLogP3.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione (CID 134136887) is 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione is CN(CCCCN1C(=O)C(=O)c2ccccc21)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione?
The InChIKey is VWJKJYRBXMUCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-22(14-15-8-10-16(21)11-9-15)12-4-5-13-23-18-7-3-2-6-17(18)19(24)20(23)25/h2-3,6-11H,4-5,12-14H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione?
1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione has a molecular weight of 356.85 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl-methylamino]butyl]indole-2,3-dione is sourced from PubChem (CID 134136887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).