diethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate

C22H20ClNO5 — CID 142646985

IUPACdiethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cn(C(=O)c2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C22H20ClNO5/c1-3-28-21(26)19(22(27)29-4-2)17-13-24(18-12-15(23)10-11-16(17)18)20(25)14-8-6-5-7-9-14/h5-13,19H,3-4H2,1-2H3
InChIKeyVULSTRMXAMUUNL-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.19
Rot. Bonds6

About diethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate

diethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate (PubChem CID 142646985) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is diethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate
PubChem CID142646985
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Namediethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cn(C(=O)c2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C22H20ClNO5/c1-3-28-21(26)19(22(27)29-4-2)17-13-24(18-12-15(23)10-11-16(17)18)20(25)14-8-6-5-7-9-14/h5-13,19H,3-4H2,1-2H3
InChIKeyVULSTRMXAMUUNL-UHFFFAOYSA-N
XLogP4.19
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate?
The IUPAC name of diethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate (CID 142646985) is diethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cn(C(=O)c2ccccc2)c2cc(Cl)ccc12.
What is the InChIKey of diethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate?
The InChIKey is VULSTRMXAMUUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-3-28-21(26)19(22(27)29-4-2)17-13-24(18-12-15(23)10-11-16(17)18)20(25)14-8-6-5-7-9-14/h5-13,19H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate?
diethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate has a molecular weight of 413.86 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-benzoyl-6-chloroindol-3-yl)propanedioate is sourced from PubChem (CID 142646985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).