6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one

C21H16Cl2N2O2 — CID 66997309

IUPAC6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
SMILESCC(=O)c1ccc2c(c1)c1cc(-c3ccc(Cl)cc3Cl)c(=O)n(C)c1n2C
InChIInChI=1S/C21H16Cl2N2O2/c1-11(26)12-4-7-19-15(8-12)16-10-17(14-6-5-13(22)9-18(14)23)21(27)25(3)20(16)24(19)2/h4-10H,1-3H3
InChIKeyVQVUPOPKFDESAR-UHFFFAOYSA-N
MW399.28 g/mol
LogP5.21
Rot. Bonds2

About 6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one

6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one (PubChem CID 66997309) has the molecular formula C21H16Cl2N2O2 and a molecular weight of 399.28 g/mol. Its IUPAC name is 6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one.

Molecular Properties

Compound Name6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
PubChem CID66997309
Molecular FormulaC21H16Cl2N2O2
Molecular Weight399.28 g/mol
Exact Mass398.06
IUPAC Name6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
SMILESCC(=O)c1ccc2c(c1)c1cc(-c3ccc(Cl)cc3Cl)c(=O)n(C)c1n2C
InChIInChI=1S/C21H16Cl2N2O2/c1-11(26)12-4-7-19-15(8-12)16-10-17(14-6-5-13(22)9-18(14)23)21(27)25(3)20(16)24(19)2/h4-10H,1-3H3
InChIKeyVQVUPOPKFDESAR-UHFFFAOYSA-N
XLogP5.21
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.28
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
The IUPAC name of 6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one (CID 66997309) is 6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one.
What is the SMILES notation for 6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
The canonical SMILES for 6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one is CC(=O)c1ccc2c(c1)c1cc(-c3ccc(Cl)cc3Cl)c(=O)n(C)c1n2C.
What is the InChIKey of 6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
The InChIKey is VQVUPOPKFDESAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2/c1-11(26)12-4-7-19-15(8-12)16-10-17(14-6-5-13(22)9-18(14)23)21(27)25(3)20(16)24(19)2/h4-10H,1-3H3.
What are the key properties of 6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one has a molecular weight of 399.28 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one is sourced from PubChem (CID 66997309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).