(E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid

C24H22Cl2N2O3S — CID 142189743

IUPAC(E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid
SMILESCC(C)=C(/C=C1\C(=O)Nc2ccc(SCc3c(Cl)cccc3Cl)cc21)N/C(C)=C/C(=O)O
InChIInChI=1S/C24H22Cl2N2O3S/c1-13(2)22(27-14(3)9-23(29)30)11-17-16-10-15(7-8-21(16)28-24(17)31)32-12-18-19(25)5-4-6-20(18)26/h4-11,27H,12H2,1-3H3,(H,28,31)(H,29,30)/b14-9+,17-11-
InChIKeyNGHLEWPWNLIKMO-XKNHUGGDSA-N
MW489.42 g/mol
LogP6.49
Rot. Bonds7

About (E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid

(E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid (PubChem CID 142189743) has the molecular formula C24H22Cl2N2O3S and a molecular weight of 489.42 g/mol. Its IUPAC name is (E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid
PubChem CID142189743
Molecular FormulaC24H22Cl2N2O3S
Molecular Weight489.42 g/mol
Exact Mass488.07
IUPAC Name(E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid
SMILESCC(C)=C(/C=C1\C(=O)Nc2ccc(SCc3c(Cl)cccc3Cl)cc21)N/C(C)=C/C(=O)O
InChIInChI=1S/C24H22Cl2N2O3S/c1-13(2)22(27-14(3)9-23(29)30)11-17-16-10-15(7-8-21(16)28-24(17)31)32-12-18-19(25)5-4-6-20(18)26/h4-11,27H,12H2,1-3H3,(H,28,31)(H,29,30)/b14-9+,17-11-
InChIKeyNGHLEWPWNLIKMO-XKNHUGGDSA-N
XLogP6.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 142189956
(3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine
CID 144981772
(E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid
CID 142857951
2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid
CID 142189871
[3-chloro-2-[[(3Z)-3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]phenyl] hypochlorite
CID 142190016
(3Z)-5-chloro-3-[(2,6-dichlorophenyl)methylidene]-1H-indol-2-one
CID 2449460
5-chloro-3-[(2,3-dichlorophenyl)methylidene]-1H-indol-2-one
CID 5133305
(3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 142189816
3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid
CID 68793081
methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate
CID 6710360
5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde
CID 142189808
(3Z)-5-fluoro-6-[(4-fluorophenyl)methylamino]-3-[2-[[(E)-hex-2-en-3-yl]amino]-3-methylbut-2-enylidene]-1H-indol-2-one
CID 143515170

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid?
The IUPAC name of (E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid (CID 142189743) is (E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid?
The canonical SMILES for (E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid is CC(C)=C(/C=C1\C(=O)Nc2ccc(SCc3c(Cl)cccc3Cl)cc21)N/C(C)=C/C(=O)O.
What is the InChIKey of (E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid?
The InChIKey is NGHLEWPWNLIKMO-XKNHUGGDSA-N. The full InChI is InChI=1S/C24H22Cl2N2O3S/c1-13(2)22(27-14(3)9-23(29)30)11-17-16-10-15(7-8-21(16)28-24(17)31)32-12-18-19(25)5-4-6-20(18)26/h4-11,27H,12H2,1-3H3,(H,28,31)(H,29,30)/b14-9+,17-11-.
What are the key properties of (E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid?
(E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid has a molecular weight of 489.42 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid is sourced from PubChem (CID 142189743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).