3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one

C21H13Cl2F3N2O — CID 146823219

IUPAC3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one
SMILESO=C1/C(=N/c2ccc(Cl)c(Cl)c2)c2ccccc2N1C1=CC=CC(C(F)(F)F)C1
InChIInChI=1S/C21H13Cl2F3N2O/c22-16-9-8-13(11-17(16)23)27-19-15-6-1-2-7-18(15)28(20(19)29)14-5-3-4-12(10-14)21(24,25)26/h1-9,11-12H,10H2/b27-19+
InChIKeySCLGWCRUOXBZJQ-ZXVVBBHZSA-N
MW437.25 g/mol
LogP6.48
Rot. Bonds2

About 3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one

3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one (PubChem CID 146823219) has the molecular formula C21H13Cl2F3N2O and a molecular weight of 437.25 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one
PubChem CID146823219
Molecular FormulaC21H13Cl2F3N2O
Molecular Weight437.25 g/mol
Exact Mass436.04
IUPAC Name3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one
SMILESO=C1/C(=N/c2ccc(Cl)c(Cl)c2)c2ccccc2N1C1=CC=CC(C(F)(F)F)C1
InChIInChI=1S/C21H13Cl2F3N2O/c22-16-9-8-13(11-17(16)23)27-19-15-6-1-2-7-18(15)28(20(19)29)14-5-3-4-12(10-14)21(24,25)26/h1-9,11-12H,10H2/b27-19+
InChIKeySCLGWCRUOXBZJQ-ZXVVBBHZSA-N
XLogP6.48
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.25
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one?
The IUPAC name of 3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one (CID 146823219) is 3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one is O=C1/C(=N/c2ccc(Cl)c(Cl)c2)c2ccccc2N1C1=CC=CC(C(F)(F)F)C1.
What is the InChIKey of 3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one?
The InChIKey is SCLGWCRUOXBZJQ-ZXVVBBHZSA-N. The full InChI is InChI=1S/C21H13Cl2F3N2O/c22-16-9-8-13(11-17(16)23)27-19-15-6-1-2-7-18(15)28(20(19)29)14-5-3-4-12(10-14)21(24,25)26/h1-9,11-12H,10H2/b27-19+.
What are the key properties of 3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one?
3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one has a molecular weight of 437.25 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)imino-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-2-one is sourced from PubChem (CID 146823219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).