3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one

C18H15ClN2O — CID 3513622

IUPAC3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)/C(=N\c2ccc(C)c(Cl)c2)c2ccccc21
InChIInChI=1S/C18H15ClN2O/c1-3-10-21-16-7-5-4-6-14(16)17(18(21)22)20-13-9-8-12(2)15(19)11-13/h3-9,11H,1,10H2,2H3/b20-17-
InChIKeySXSCIRJLXDNIRM-JZJYNLBNSA-N
MW310.78 g/mol
LogP4.30
Rot. Bonds3

About 3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one

3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one (PubChem CID 3513622) has the molecular formula C18H15ClN2O and a molecular weight of 310.78 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one
PubChem CID3513622
Molecular FormulaC18H15ClN2O
Molecular Weight310.78 g/mol
Exact Mass310.09
IUPAC Name3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)/C(=N\c2ccc(C)c(Cl)c2)c2ccccc21
InChIInChI=1S/C18H15ClN2O/c1-3-10-21-16-7-5-4-6-14(16)17(18(21)22)20-13-9-8-12(2)15(19)11-13/h3-9,11H,1,10H2,2H3/b20-17-
InChIKeySXSCIRJLXDNIRM-JZJYNLBNSA-N
XLogP4.30
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.30
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-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one (CID 3513622) is 3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one is C=CCN1C(=O)/C(=N\c2ccc(C)c(Cl)c2)c2ccccc21.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one?
The InChIKey is SXSCIRJLXDNIRM-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H15ClN2O/c1-3-10-21-16-7-5-4-6-14(16)17(18(21)22)20-13-9-8-12(2)15(19)11-13/h3-9,11H,1,10H2,2H3/b20-17-.
What are the key properties of 3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one?
3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one has a molecular weight of 310.78 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one is sourced from PubChem (CID 3513622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).