ethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate

C21H18ClNO4 — CID 11710713

IUPACethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C21H18ClNO4/c1-2-27-21(26)20(25)11-19(24)17-13-23(12-14-6-4-3-5-7-14)18-9-8-15(22)10-16(17)18/h3-11,13,24H,2,12H2,1H3/b19-11-
InChIKeyXHFLPYUNNGWXOF-ODLFYWEKSA-N
MW383.83 g/mol
LogP4.37
Rot. Bonds6

About ethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate

ethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 11710713) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is ethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID11710713
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Nameethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C21H18ClNO4/c1-2-27-21(26)20(25)11-19(24)17-13-23(12-14-6-4-3-5-7-14)18-9-8-15(22)10-16(17)18/h3-11,13,24H,2,12H2,1H3/b19-11-
InChIKeyXHFLPYUNNGWXOF-ODLFYWEKSA-N
XLogP4.37
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate (CID 11710713) is ethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12.
What is the InChIKey of ethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is XHFLPYUNNGWXOF-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-2-27-21(26)20(25)11-19(24)17-13-23(12-14-6-4-3-5-7-14)18-9-8-15(22)10-16(17)18/h3-11,13,24H,2,12H2,1H3/b19-11-.
What are the key properties of ethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
ethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 383.83 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 11710713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).