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

C17H11Cl2IN2O3 — CID 52940990

IUPAC[(E)-[1-[(3,4-dichlorophenyl)methyl]-5-iodo-2-oxoindol-3-ylidene]amino] acetate
SMILESCC(=O)O/N=C1/C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(I)cc21
InChIInChI=1S/C17H11Cl2IN2O3/c1-9(23)25-21-16-12-7-11(20)3-5-15(12)22(17(16)24)8-10-2-4-13(18)14(19)6-10/h2-7H,8H2,1H3/b21-16+
InChIKeyULBHZOSESWZSMP-LTGZKZEYSA-N
MW489.10 g/mol
LogP4.41
Rot. Bonds3

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

[(E)-[1-[(3,4-dichlorophenyl)methyl]-5-iodo-2-oxoindol-3-ylidene]amino] acetate (PubChem CID 52940990) has the molecular formula C17H11Cl2IN2O3 and a molecular weight of 489.10 g/mol. Its IUPAC name is [(E)-[1-[(3,4-dichlorophenyl)methyl]-5-iodo-2-oxoindol-3-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[(3,4-dichlorophenyl)methyl]-5-iodo-2-oxoindol-3-ylidene]amino] acetate
PubChem CID52940990
Molecular FormulaC17H11Cl2IN2O3
Molecular Weight489.10 g/mol
Exact Mass487.92
IUPAC Name[(E)-[1-[(3,4-dichlorophenyl)methyl]-5-iodo-2-oxoindol-3-ylidene]amino] acetate
SMILESCC(=O)O/N=C1/C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(I)cc21
InChIInChI=1S/C17H11Cl2IN2O3/c1-9(23)25-21-16-12-7-11(20)3-5-15(12)22(17(16)24)8-10-2-4-13(18)14(19)6-10/h2-7H,8H2,1H3/b21-16+
InChIKeyULBHZOSESWZSMP-LTGZKZEYSA-N
XLogP4.41
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.10
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Ldn-57444
CID 16760696
[(E)-[5-chloro-1-[(2,5-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate
CID 51537051
3-(3,4-Dichlorophenyl)imino-1-prop-2-enylindol-2-one
CID 3561805
3-(Acetoxyimino)-5-bromo-1-(3,4-dichlorobenzyl)indolin-2-one
CID 52943029
UCH-L1 Inhibitor
CID 24906255
(3Z)-3-[(E)-(3,4-dichlorophenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135971446
[(Z)-[5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] acetate
CID 5524724
tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate
CID 134946338
tert-butyl (NZ)-N-(1-benzyl-5-chloro-2-oxoindol-3-ylidene)carbamate
CID 135071961
2-diazo-2-(3,4-dichlorophenyl)-N-methyl-N-phenylacetamide
CID 154710022
tert-butyl (NZ)-N-(1-benzyl-6-chloro-2-oxoindol-3-ylidene)carbamate
CID 154711276
tert-butyl (NE)-N-(1-benzyl-5-chloro-2-oxoindol-3-ylidene)carbamate
CID 164672809

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[(3,4-dichlorophenyl)methyl]-5-iodo-2-oxoindol-3-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-[(3,4-dichlorophenyl)methyl]-5-iodo-2-oxoindol-3-ylidene]amino] acetate (CID 52940990) is [(E)-[1-[(3,4-dichlorophenyl)methyl]-5-iodo-2-oxoindol-3-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[(3,4-dichlorophenyl)methyl]-5-iodo-2-oxoindol-3-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[(3,4-dichlorophenyl)methyl]-5-iodo-2-oxoindol-3-ylidene]amino] acetate is CC(=O)O/N=C1/C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(I)cc21.
What is the InChIKey of [(E)-[1-[(3,4-dichlorophenyl)methyl]-5-iodo-2-oxoindol-3-ylidene]amino] acetate?
The InChIKey is ULBHZOSESWZSMP-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H11Cl2IN2O3/c1-9(23)25-21-16-12-7-11(20)3-5-15(12)22(17(16)24)8-10-2-4-13(18)14(19)6-10/h2-7H,8H2,1H3/b21-16+.
What are the key properties of [(E)-[1-[(3,4-dichlorophenyl)methyl]-5-iodo-2-oxoindol-3-ylidene]amino] acetate?
[(E)-[1-[(3,4-dichlorophenyl)methyl]-5-iodo-2-oxoindol-3-ylidene]amino] acetate has a molecular weight of 489.10 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[(3,4-dichlorophenyl)methyl]-5-iodo-2-oxoindol-3-ylidene]amino] acetate is sourced from PubChem (CID 52940990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).