1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione

C16H13ClN2O2 — CID 79233343

IUPAC1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione
SMILESCc1cc(C)c2c(c1)N(Cc1cccc(Cl)n1)C(=O)C2=O
InChIInChI=1S/C16H13ClN2O2/c1-9-6-10(2)14-12(7-9)19(16(21)15(14)20)8-11-4-3-5-13(17)18-11/h3-7H,8H2,1-2H3
InChIKeyVBVCUSZFCOKUNA-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.08
Rot. Bonds2

About 1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione

1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione (PubChem CID 79233343) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione.

Molecular Properties

Compound Name1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione
PubChem CID79233343
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione
SMILESCc1cc(C)c2c(c1)N(Cc1cccc(Cl)n1)C(=O)C2=O
InChIInChI=1S/C16H13ClN2O2/c1-9-6-10(2)14-12(7-9)19(16(21)15(14)20)8-11-4-3-5-13(17)18-11/h3-7H,8H2,1-2H3
InChIKeyVBVCUSZFCOKUNA-UHFFFAOYSA-N
XLogP3.08
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione?
The IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione (CID 79233343) is 1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione.
What is the SMILES notation for 1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione?
The canonical SMILES for 1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione is Cc1cc(C)c2c(c1)N(Cc1cccc(Cl)n1)C(=O)C2=O.
What is the InChIKey of 1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione?
The InChIKey is VBVCUSZFCOKUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-9-6-10(2)14-12(7-9)19(16(21)15(14)20)8-11-4-3-5-13(17)18-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione?
1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione has a molecular weight of 300.75 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione is sourced from PubChem (CID 79233343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).