ethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate

C23H21Cl2NO4 — CID 139093889

IUPACethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate
SMILESCCOC(=O)/C=C(/Cl)C[C@]1(CC(=O)c2ccccc2)C(=O)N(C)c2ccc(Cl)cc21
InChIInChI=1S/C23H21Cl2NO4/c1-3-30-21(28)12-17(25)13-23(14-20(27)15-7-5-4-6-8-15)18-11-16(24)9-10-19(18)26(2)22(23)29/h4-12H,3,13-14H2,1-2H3/b17-12+/t23-/m1/s1
InChIKeyUDIYSAFYUAXWLF-XUUSCSPLSA-N
MW446.33 g/mol
LogP4.90
Rot. Bonds7

About ethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate

ethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate (PubChem CID 139093889) has the molecular formula C23H21Cl2NO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is ethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate
PubChem CID139093889
Molecular FormulaC23H21Cl2NO4
Molecular Weight446.33 g/mol
Exact Mass445.08
IUPAC Nameethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate
SMILESCCOC(=O)/C=C(/Cl)C[C@]1(CC(=O)c2ccccc2)C(=O)N(C)c2ccc(Cl)cc21
InChIInChI=1S/C23H21Cl2NO4/c1-3-30-21(28)12-17(25)13-23(14-20(27)15-7-5-4-6-8-15)18-11-16(24)9-10-19(18)26(2)22(23)29/h4-12H,3,13-14H2,1-2H3/b17-12+/t23-/m1/s1
InChIKeyUDIYSAFYUAXWLF-XUUSCSPLSA-N
XLogP4.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate with MolForge

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Related Compounds

(3S)-5-chloro-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 888881
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-methylindol-2-one
CID 1259023
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 7312891
(3R)-5-chloro-3-hydroxy-1-methyl-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 7282002
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
ethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate
CID 101225740
(3R)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1257557
(2Z)-2-(5-chloro-3,3-diethyl-1-methylindol-2-ylidene)acetaldehyde
CID 88841923
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
5-chloro-1-ethyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2993004

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate?
The IUPAC name of ethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate (CID 139093889) is ethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate is CCOC(=O)/C=C(/Cl)C[C@]1(CC(=O)c2ccccc2)C(=O)N(C)c2ccc(Cl)cc21.
What is the InChIKey of ethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate?
The InChIKey is UDIYSAFYUAXWLF-XUUSCSPLSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c1-3-30-21(28)12-17(25)13-23(14-20(27)15-7-5-4-6-8-15)18-11-16(24)9-10-19(18)26(2)22(23)29/h4-12H,3,13-14H2,1-2H3/b17-12+/t23-/m1/s1.
What are the key properties of ethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate?
ethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate has a molecular weight of 446.33 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate is sourced from PubChem (CID 139093889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).