3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one

C20H16Cl2N3O2+ — CID 142957182

IUPAC3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one
SMILESCc1[nH+]oc(C)c1CN1C(=O)/C(=N/c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C20H15Cl2N3O2/c1-11-15(12(2)27-24-11)10-25-18-6-4-3-5-14(18)19(20(25)26)23-13-7-8-16(21)17(22)9-13/h3-9H,10H2,1-2H3/p+1/b23-19+
InChIKeyPQABNDLOIWKIHV-FCDQGJHFSA-O
MW401.27 g/mol
LogP4.68
Rot. Bonds3

About 3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one

3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one (PubChem CID 142957182) has the molecular formula C20H16Cl2N3O2+ and a molecular weight of 401.27 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one
PubChem CID142957182
Molecular FormulaC20H16Cl2N3O2+
Molecular Weight401.27 g/mol
Exact Mass400.06
IUPAC Name3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one
SMILESCc1[nH+]oc(C)c1CN1C(=O)/C(=N/c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C20H15Cl2N3O2/c1-11-15(12(2)27-24-11)10-25-18-6-4-3-5-14(18)19(20(25)26)23-13-7-8-16(21)17(22)9-13/h3-9H,10H2,1-2H3/p+1/b23-19+
InChIKeyPQABNDLOIWKIHV-FCDQGJHFSA-O
XLogP4.68
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one
CID 3513622
1-[[benzyl(methyl)amino]methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one
CID 17370029
3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
CID 3264306
3-(3,5-dichlorophenyl)imino-1-(2,3-dihydropyridin-5-ylmethyl)indol-2-one
CID 142957195
1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one
CID 1077253
1-benzyl-3-(4-bromophenyl)iminoindol-2-one
CID 24799240
1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one
CID 4174637
3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 17385517
1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one
CID 7272314
1-ethyl-3-phenyliminoindol-2-one
CID 23936952
methyl 4-[(1-benzyl-2-oxoindol-3-ylidene)amino]benzoate
CID 23826464
3-(3-chloro-4-methylphenyl)imino-1-(4-hydroxyphenyl)indol-2-one
CID 70319511

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one?
The IUPAC name of 3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one (CID 142957182) is 3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one is Cc1[nH+]oc(C)c1CN1C(=O)/C(=N/c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of 3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one?
The InChIKey is PQABNDLOIWKIHV-FCDQGJHFSA-O. The full InChI is InChI=1S/C20H15Cl2N3O2/c1-11-15(12(2)27-24-11)10-25-18-6-4-3-5-14(18)19(20(25)26)23-13-7-8-16(21)17(22)9-13/h3-9H,10H2,1-2H3/p+1/b23-19+.
What are the key properties of 3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one?
3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one has a molecular weight of 401.27 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)imino-1-[(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)methyl]indol-2-one is sourced from PubChem (CID 142957182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).