1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one

C24H17Cl4NO2 — CID 10074413

IUPAC1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one
SMILESCC(=O)N1C(=O)C(Cc2ccc(Cl)c(Cl)c2)(Cc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C24H17Cl4NO2/c1-14(30)29-22-5-3-2-4-17(22)24(23(29)31,12-15-6-8-18(25)20(27)10-15)13-16-7-9-19(26)21(28)11-16/h2-11H,12-13H2,1H3
InChIKeyFUWCJOXBDYEIAE-UHFFFAOYSA-N
MW493.22 g/mol
LogP6.92
Rot. Bonds4

About 1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one

1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one (PubChem CID 10074413) has the molecular formula C24H17Cl4NO2 and a molecular weight of 493.22 g/mol. Its IUPAC name is 1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one.

Molecular Properties

Compound Name1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one
PubChem CID10074413
Molecular FormulaC24H17Cl4NO2
Molecular Weight493.22 g/mol
Exact Mass491.00
IUPAC Name1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one
SMILESCC(=O)N1C(=O)C(Cc2ccc(Cl)c(Cl)c2)(Cc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C24H17Cl4NO2/c1-14(30)29-22-5-3-2-4-17(22)24(23(29)31,12-15-6-8-18(25)20(27)10-15)13-16-7-9-19(26)21(28)11-16/h2-11H,12-13H2,1H3
InChIKeyFUWCJOXBDYEIAE-UHFFFAOYSA-N
XLogP6.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.22
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one?
The IUPAC name of 1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one (CID 10074413) is 1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one.
What is the SMILES notation for 1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one?
The canonical SMILES for 1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one is CC(=O)N1C(=O)C(Cc2ccc(Cl)c(Cl)c2)(Cc2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of 1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one?
The InChIKey is FUWCJOXBDYEIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl4NO2/c1-14(30)29-22-5-3-2-4-17(22)24(23(29)31,12-15-6-8-18(25)20(27)10-15)13-16-7-9-19(26)21(28)11-16/h2-11H,12-13H2,1H3.
What are the key properties of 1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one?
1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one has a molecular weight of 493.22 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3,3-bis[(3,4-dichlorophenyl)methyl]indol-2-one is sourced from PubChem (CID 10074413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).