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

C28H21NO6 — CID 2450529

IUPAC[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)O[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)ccc12
InChIInChI=1S/C28H21NO6/c1-17-13-25(30)34-24-14-19(11-12-20(17)24)33-16-26(31)35-28(18-7-3-2-4-8-18)27(32)22-15-29-23-10-6-5-9-21(22)23/h2-15,28-29H,16H2,1H3/t28-/m1/s1
InChIKeyAFOWIBROLASTJO-MUUNZHRXSA-N
MW467.48 g/mol
LogP5.13
Rot. Bonds7

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

[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 2450529) has the molecular formula C28H21NO6 and a molecular weight of 467.48 g/mol. Its IUPAC name is [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID2450529
Molecular FormulaC28H21NO6
Molecular Weight467.48 g/mol
Exact Mass467.14
IUPAC Name[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)O[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)ccc12
InChIInChI=1S/C28H21NO6/c1-17-13-25(30)34-24-14-19(11-12-20(17)24)33-16-26(31)35-28(18-7-3-2-4-8-18)27(32)22-15-29-23-10-6-5-9-21(22)23/h2-15,28-29H,16H2,1H3/t28-/m1/s1
InChIKeyAFOWIBROLASTJO-MUUNZHRXSA-N
XLogP5.13
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 ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate with MolForge

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Related Compounds

7-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 40612955
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 18269190
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 3388091
[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 24557428
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate
CID 18205599
4-methyl-7-(2-oxo-1,2-diphenylethoxy)chromen-2-one
CID 2955979
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844178
(4-phenylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7909541
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3782124
7-benzhydryloxy-4-methylchromen-2-one
CID 59603173

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 2450529) is [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)O[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)ccc12.
What is the InChIKey of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is AFOWIBROLASTJO-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H21NO6/c1-17-13-25(30)34-24-14-19(11-12-20(17)24)33-16-26(31)35-28(18-7-3-2-4-8-18)27(32)22-15-29-23-10-6-5-9-21(22)23/h2-15,28-29H,16H2,1H3/t28-/m1/s1.
What are the key properties of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 467.48 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 2450529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).