2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one

C23H22ClNO2 — CID 20864889

IUPAC2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one
SMILESCOc1ccc(-n2c(-c3ccc(Cl)cc3)cc3c2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C23H22ClNO2/c1-23(2)13-21-19(22(26)14-23)12-20(15-4-6-16(24)7-5-15)25(21)17-8-10-18(27-3)11-9-17/h4-12H,13-14H2,1-3H3
InChIKeyMKIXXIHSWFCFCN-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.96
Rot. Bonds3

About 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one

2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one (PubChem CID 20864889) has the molecular formula C23H22ClNO2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one
PubChem CID20864889
Molecular FormulaC23H22ClNO2
Molecular Weight379.89 g/mol
Exact Mass379.13
IUPAC Name2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one
SMILESCOc1ccc(-n2c(-c3ccc(Cl)cc3)cc3c2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C23H22ClNO2/c1-23(2)13-21-19(22(26)14-23)12-20(15-4-6-16(24)7-5-15)25(21)17-8-10-18(27-3)11-9-17/h4-12H,13-14H2,1-3H3
InChIKeyMKIXXIHSWFCFCN-UHFFFAOYSA-N
XLogP5.96
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one (CID 20864889) is 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one is COc1ccc(-n2c(-c3ccc(Cl)cc3)cc3c2CC(C)(C)CC3=O)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one?
The InChIKey is MKIXXIHSWFCFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO2/c1-23(2)13-21-19(22(26)14-23)12-20(15-4-6-16(24)7-5-15)25(21)17-8-10-18(27-3)11-9-17/h4-12H,13-14H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one?
2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one has a molecular weight of 379.89 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 20864889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).