[[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate

C17H11BrCl2N2O3 — CID 75968477

IUPAC[[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate
SMILESCC(=O)ON=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(Br)cc21
InChIInChI=1S/C17H11BrCl2N2O3/c1-9(23)25-21-16-12-7-11(18)3-5-15(12)22(17(16)24)8-10-2-4-13(19)14(20)6-10/h2-7H,8H2,1H3
InChIKeyIJFMLJQTZKPAMK-UHFFFAOYSA-N
MW442.10 g/mol
LogP4.57
Rot. Bonds3

About [[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate

[[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate (PubChem CID 75968477) has the molecular formula C17H11BrCl2N2O3 and a molecular weight of 442.10 g/mol. Its IUPAC name is [[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate.

Molecular Properties

Compound Name[[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate
PubChem CID75968477
Molecular FormulaC17H11BrCl2N2O3
Molecular Weight442.10 g/mol
Exact Mass439.93
IUPAC Name[[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate
SMILESCC(=O)ON=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(Br)cc21
InChIInChI=1S/C17H11BrCl2N2O3/c1-9(23)25-21-16-12-7-11(18)3-5-15(12)22(17(16)24)8-10-2-4-13(19)14(20)6-10/h2-7H,8H2,1H3
InChIKeyIJFMLJQTZKPAMK-UHFFFAOYSA-N
XLogP4.57
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.10
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(Acetoxyimino)-5-bromo-1-(3,4-dichlorobenzyl)indolin-2-one
CID 52943029
3-(Acetoxyimino)-1-(3,4-dichlorobenzyl)-5-iodoindolin-2-one
CID 52940990
3-(Acetoxyimino)-5-bromo-1-(2,5-dichlorobenzyl)indolin-2-one
CID 52944213
(3E)-5-bromo-3-[(E)-(3,4-dichlorophenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135520669
1-{4-Bromo-2-[(e)-(hydroxyimino)(2-chloro-phenyl)methyl]phenyl}pyrrolidin-2-one
CID 129743855
tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate
CID 134946338
[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] propanoate
CID 5524691
[(Z)-[5-chloro-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate
CID 5524720
[(Z)-[5-chloro-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate
CID 5524721
[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-methylpropanoate
CID 5524909
[(Z)-[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 3-chloropropanoate
CID 5801714
[(Z)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate
CID 5907630

Frequently Asked Questions

What is the IUPAC name of [[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate?
The IUPAC name of [[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate (CID 75968477) is [[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate.
What is the SMILES notation for [[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate?
The canonical SMILES for [[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate is CC(=O)ON=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(Br)cc21.
What is the InChIKey of [[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate?
The InChIKey is IJFMLJQTZKPAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2N2O3/c1-9(23)25-21-16-12-7-11(18)3-5-15(12)22(17(16)24)8-10-2-4-13(19)14(20)6-10/h2-7H,8H2,1H3.
What are the key properties of [[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate?
[[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate has a molecular weight of 442.10 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-bromo-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate is sourced from PubChem (CID 75968477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).