1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione

C16H12ClNO2 — CID 2768681

IUPAC1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO2/c1-10-2-7-14-13(8-10)15(19)16(20)18(14)9-11-3-5-12(17)6-4-11/h2-8H,9H2,1H3
InChIKeyVSQRATQPXJILRW-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.38
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione

1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione (PubChem CID 2768681) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione
PubChem CID2768681
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO2/c1-10-2-7-14-13(8-10)15(19)16(20)18(14)9-11-3-5-12(17)6-4-11/h2-8H,9H2,1H3
InChIKeyVSQRATQPXJILRW-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 1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione (CID 2768681) is 1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione is Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione?
The InChIKey is VSQRATQPXJILRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-10-2-7-14-13(8-10)15(19)16(20)18(14)9-11-3-5-12(17)6-4-11/h2-8H,9H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione?
1-[(4-chlorophenyl)methyl]-5-methylindole-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 1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione is sourced from PubChem (CID 2768681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).