5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione

C14H12ClN3O2 — CID 61493871

IUPAC5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione
SMILESCc1nccn1CCN1C(=O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C14H12ClN3O2/c1-9-16-4-5-17(9)6-7-18-12-3-2-10(15)8-11(12)13(19)14(18)20/h2-5,8H,6-7H2,1H3
InChIKeyHKHFSDROCSJVAZ-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.07
Rot. Bonds3

About 5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione

5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione (PubChem CID 61493871) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione
PubChem CID61493871
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione
SMILESCc1nccn1CCN1C(=O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C14H12ClN3O2/c1-9-16-4-5-17(9)6-7-18-12-3-2-10(15)8-11(12)13(19)14(18)20/h2-5,8H,6-7H2,1H3
InChIKeyHKHFSDROCSJVAZ-UHFFFAOYSA-N
XLogP2.07
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione?
The IUPAC name of 5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione (CID 61493871) is 5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione.
What is the SMILES notation for 5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione?
The canonical SMILES for 5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione is Cc1nccn1CCN1C(=O)C(=O)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione?
The InChIKey is HKHFSDROCSJVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-9-16-4-5-17(9)6-7-18-12-3-2-10(15)8-11(12)13(19)14(18)20/h2-5,8H,6-7H2,1H3.
What are the key properties of 5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione?
5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione has a molecular weight of 289.72 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione is sourced from PubChem (CID 61493871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).