[2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate

C21H18ClNO5 — CID 57037728

IUPAC[2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2C(=O)Nc3ccc(CCCl)cc32)cc1OC(C)=O
InChIInChI=1S/C21H18ClNO5/c1-12(24)27-19-6-4-15(11-20(19)28-13(2)25)10-17-16-9-14(7-8-22)3-5-18(16)23-21(17)26/h3-6,9-11H,7-8H2,1-2H3,(H,23,26)
InChIKeyBIUBMPFZYLKOBF-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.81
Rot. Bonds5

About [2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate

[2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate (PubChem CID 57037728) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is [2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate
PubChem CID57037728
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name[2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2C(=O)Nc3ccc(CCCl)cc32)cc1OC(C)=O
InChIInChI=1S/C21H18ClNO5/c1-12(24)27-19-6-4-15(11-20(19)28-13(2)25)10-17-16-9-14(7-8-22)3-5-18(16)23-21(17)26/h3-6,9-11H,7-8H2,1-2H3,(H,23,26)
InChIKeyBIUBMPFZYLKOBF-UHFFFAOYSA-N
XLogP3.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate (CID 57037728) is [2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(C=C2C(=O)Nc3ccc(CCCl)cc32)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate?
The InChIKey is BIUBMPFZYLKOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-12(24)27-19-6-4-15(11-20(19)28-13(2)25)10-17-16-9-14(7-8-22)3-5-18(16)23-21(17)26/h3-6,9-11H,7-8H2,1-2H3,(H,23,26).
What are the key properties of [2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate?
[2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate has a molecular weight of 399.83 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 57037728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).