[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C28H21NO6 — CID 2556506

IUPAC[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)ccc12
InChIInChI=1S/C28H21NO6/c1-17-13-25(31)35-24-14-19(11-12-20(17)24)33-16-26(32)34-15-23(30)27-21-9-5-6-10-22(21)29-28(27)18-7-3-2-4-8-18/h2-14,29H,15-16H2,1H3
InChIKeyPGIMSUNHJJNTFQ-UHFFFAOYSA-N
MW467.48 g/mol
LogP5.05
Rot. Bonds7

About [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 2556506) has the molecular formula C28H21NO6 and a molecular weight of 467.48 g/mol. Its IUPAC name is [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID2556506
Molecular FormulaC28H21NO6
Molecular Weight467.48 g/mol
Exact Mass467.14
IUPAC Name[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)ccc12
InChIInChI=1S/C28H21NO6/c1-17-13-25(31)35-24-14-19(11-12-20(17)24)33-16-26(32)34-15-23(30)27-21-9-5-6-10-22(21)29-28(27)18-7-3-2-4-8-18/h2-14,29H,15-16H2,1H3
InChIKeyPGIMSUNHJJNTFQ-UHFFFAOYSA-N
XLogP5.05
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 2556506) is [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)ccc12.
What is the InChIKey of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is PGIMSUNHJJNTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO6/c1-17-13-25(31)35-24-14-19(11-12-20(17)24)33-16-26(32)34-15-23(30)27-21-9-5-6-10-22(21)29-28(27)18-7-3-2-4-8-18/h2-14,29H,15-16H2,1H3.
What are the key properties of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 467.48 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 2556506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).