1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one

C23H21ClFNO — CID 20864877

IUPAC1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one
SMILESCc1ccc(-c2cc3c(n2-c2ccc(F)c(Cl)c2)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C23H21ClFNO/c1-14-4-6-15(7-5-14)20-11-17-21(12-23(2,3)13-22(17)27)26(20)16-8-9-19(25)18(24)10-16/h4-11H,12-13H2,1-3H3
InChIKeyNSCXHJZIFDYPPU-UHFFFAOYSA-N
MW381.88 g/mol
LogP6.40
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one

1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one (PubChem CID 20864877) has the molecular formula C23H21ClFNO and a molecular weight of 381.88 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one
PubChem CID20864877
Molecular FormulaC23H21ClFNO
Molecular Weight381.88 g/mol
Exact Mass381.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one
SMILESCc1ccc(-c2cc3c(n2-c2ccc(F)c(Cl)c2)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C23H21ClFNO/c1-14-4-6-15(7-5-14)20-11-17-21(12-23(2,3)13-22(17)27)26(20)16-8-9-19(25)18(24)10-16/h4-11H,12-13H2,1-3H3
InChIKeyNSCXHJZIFDYPPU-UHFFFAOYSA-N
XLogP6.40
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.88
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one (CID 20864877) is 1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one is Cc1ccc(-c2cc3c(n2-c2ccc(F)c(Cl)c2)CC(C)(C)CC3=O)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one?
The InChIKey is NSCXHJZIFDYPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO/c1-14-4-6-15(7-5-14)20-11-17-21(12-23(2,3)13-22(17)27)26(20)16-8-9-19(25)18(24)10-16/h4-11H,12-13H2,1-3H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one?
1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one has a molecular weight of 381.88 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroindol-4-one is sourced from PubChem (CID 20864877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).