3-(3,4-dichlorophenyl)imino-1-prop-2-enylindol-2-one

C17H12Cl2N2O — CID 3561805

IUPAC3-(3,4-dichlorophenyl)imino-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)/C(=N\c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C17H12Cl2N2O/c1-2-9-21-15-6-4-3-5-12(15)16(17(21)22)20-11-7-8-13(18)14(19)10-11/h2-8,10H,1,9H2/b20-16-
InChIKeyYHFSSVLGIARFQM-SILNSSARSA-N
MW331.20 g/mol
LogP4.65
Rot. Bonds3

About 3-(3,4-dichlorophenyl)imino-1-prop-2-enylindol-2-one

3-(3,4-dichlorophenyl)imino-1-prop-2-enylindol-2-one (PubChem CID 3561805) has the molecular formula C17H12Cl2N2O and a molecular weight of 331.20 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)imino-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)imino-1-prop-2-enylindol-2-one
PubChem CID3561805
Molecular FormulaC17H12Cl2N2O
Molecular Weight331.20 g/mol
Exact Mass330.03
IUPAC Name3-(3,4-dichlorophenyl)imino-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)/C(=N\c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C17H12Cl2N2O/c1-2-9-21-15-6-4-3-5-12(15)16(17(21)22)20-11-7-8-13(18)14(19)10-11/h2-8,10H,1,9H2/b20-16-
InChIKeyYHFSSVLGIARFQM-SILNSSARSA-N
XLogP4.65
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)imino-1-prop-2-enylindol-2-one?
The IUPAC name of 3-(3,4-dichlorophenyl)imino-1-prop-2-enylindol-2-one (CID 3561805) is 3-(3,4-dichlorophenyl)imino-1-prop-2-enylindol-2-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)imino-1-prop-2-enylindol-2-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)imino-1-prop-2-enylindol-2-one is C=CCN1C(=O)/C(=N\c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of 3-(3,4-dichlorophenyl)imino-1-prop-2-enylindol-2-one?
The InChIKey is YHFSSVLGIARFQM-SILNSSARSA-N. The full InChI is InChI=1S/C17H12Cl2N2O/c1-2-9-21-15-6-4-3-5-12(15)16(17(21)22)20-11-7-8-13(18)14(19)10-11/h2-8,10H,1,9H2/b20-16-.
What are the key properties of 3-(3,4-dichlorophenyl)imino-1-prop-2-enylindol-2-one?
3-(3,4-dichlorophenyl)imino-1-prop-2-enylindol-2-one has a molecular weight of 331.20 g/mol, XLogP of 4.65, 3 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-prop-2-enylindol-2-one is sourced from PubChem (CID 3561805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).