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

C16H12ClNO2 — CID 2056688

IUPAC5-chloro-1-[(2-methylphenyl)methyl]indole-2,3-dione
SMILESCc1ccccc1CN1C(=O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C16H12ClNO2/c1-10-4-2-3-5-11(10)9-18-14-7-6-12(17)8-13(14)15(19)16(18)20/h2-8H,9H2,1H3
InChIKeyLHSBRZGQTDRCFO-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.38
Rot. Bonds2

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

5-chloro-1-[(2-methylphenyl)methyl]indole-2,3-dione (PubChem CID 2056688) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 5-chloro-1-[(2-methylphenyl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-[(2-methylphenyl)methyl]indole-2,3-dione
PubChem CID2056688
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name5-chloro-1-[(2-methylphenyl)methyl]indole-2,3-dione
SMILESCc1ccccc1CN1C(=O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C16H12ClNO2/c1-10-4-2-3-5-11(10)9-18-14-7-6-12(17)8-13(14)15(19)16(18)20/h2-8H,9H2,1H3
InChIKeyLHSBRZGQTDRCFO-UHFFFAOYSA-N
XLogP3.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2-methylphenyl)methyl]indole-2,3-dione?
The IUPAC name of 5-chloro-1-[(2-methylphenyl)methyl]indole-2,3-dione (CID 2056688) is 5-chloro-1-[(2-methylphenyl)methyl]indole-2,3-dione.
What is the SMILES notation for 5-chloro-1-[(2-methylphenyl)methyl]indole-2,3-dione?
The canonical SMILES for 5-chloro-1-[(2-methylphenyl)methyl]indole-2,3-dione is Cc1ccccc1CN1C(=O)C(=O)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-[(2-methylphenyl)methyl]indole-2,3-dione?
The InChIKey is LHSBRZGQTDRCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-10-4-2-3-5-11(10)9-18-14-7-6-12(17)8-13(14)15(19)16(18)20/h2-8H,9H2,1H3.
What are the key properties of 5-chloro-1-[(2-methylphenyl)methyl]indole-2,3-dione?
5-chloro-1-[(2-methylphenyl)methyl]indole-2,3-dione has a molecular weight of 285.73 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2-methylphenyl)methyl]indole-2,3-dione is sourced from PubChem (CID 2056688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).