tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate

C22H20Cl2N2O3 — CID 134946338

IUPACtert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C1/C(=O)N(C/C=C/c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C22H20Cl2N2O3/c1-22(2,3)29-21(28)25-19-15-8-4-5-9-18(15)26(20(19)27)12-6-7-14-10-11-16(23)17(24)13-14/h4-11,13H,12H2,1-3H3/b7-6+,25-19+
InChIKeyNJQOUMYTWZVTNX-IIEBANRSSA-N
MW431.32 g/mol
LogP5.78
Rot. Bonds3

About tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate

tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate (PubChem CID 134946338) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate
PubChem CID134946338
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC Nametert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C1/C(=O)N(C/C=C/c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C22H20Cl2N2O3/c1-22(2,3)29-21(28)25-19-15-8-4-5-9-18(15)26(20(19)27)12-6-7-14-10-11-16(23)17(24)13-14/h4-11,13H,12H2,1-3H3/b7-6+,25-19+
InChIKeyNJQOUMYTWZVTNX-IIEBANRSSA-N
XLogP5.78
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate with MolForge

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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
3-(Acetoxyimino)-1-(3,4-dichlorobenzyl)-5-iodoindolin-2-one
CID 52940990
UCH-L1 Inhibitor
CID 24906255
(3Z)-3-[(E)-(3,4-dichlorophenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135971446
tert-butyl (NZ)-N-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)carbamate
CID 135071960
tert-butyl (NE)-N-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)carbamate
CID 164672808
tert-butyl (NZ)-N-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)carbamate
CID 164673142
1-Benzyl-5-chloro-3-(2,2,2-trifluoroethylimino)indol-2-one
CID 164679568
2-(3,4-dichlorophenyl)-N-[2-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-N-methylacetamide
CID 117771037

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate (CID 134946338) is tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate is CC(C)(C)OC(=O)/N=C1/C(=O)N(C/C=C/c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate?
The InChIKey is NJQOUMYTWZVTNX-IIEBANRSSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c1-22(2,3)29-21(28)25-19-15-8-4-5-9-18(15)26(20(19)27)12-6-7-14-10-11-16(23)17(24)13-14/h4-11,13H,12H2,1-3H3/b7-6+,25-19+.
What are the key properties of tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate?
tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate has a molecular weight of 431.32 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-2-oxoindol-3-ylidene]carbamate is sourced from PubChem (CID 134946338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).