7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one

C20H15NO4 — CID 7564295

IUPAC7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one
SMILESC[C@H](Oc1ccc2ccc(=O)oc2c1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H15NO4/c1-12(20(23)16-11-21-17-5-3-2-4-15(16)17)24-14-8-6-13-7-9-19(22)25-18(13)10-14/h2-12,21H,1H3/t12-/m0/s1
InChIKeyJDTNBHOCSOIYLK-LBPRGKRZSA-N
MW333.34 g/mol
LogP3.92
Rot. Bonds4

About 7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one

7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one (PubChem CID 7564295) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is 7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one
PubChem CID7564295
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one
SMILESC[C@H](Oc1ccc2ccc(=O)oc2c1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H15NO4/c1-12(20(23)16-11-21-17-5-3-2-4-15(16)17)24-14-8-6-13-7-9-19(22)25-18(13)10-14/h2-12,21H,1H3/t12-/m0/s1
InChIKeyJDTNBHOCSOIYLK-LBPRGKRZSA-N
XLogP3.92
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 40612955
(2R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-oxochromen-7-yl)oxypropanamide
CID 7094961
(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-oxochromen-7-yl)oxypropanamide
CID 7094958
4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxybenzamide
CID 7931301
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 8790821
(2R)-2-(2-chlorophenoxy)-1-(1H-indol-3-yl)propan-1-one
CID 7815825
(2S)-2-(2-oxochromen-7-yl)oxy-N-phenylpropanamide
CID 7564455
(2R)-2-(2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 905948
(2R)-N-carbamoyl-2-(2-oxochromen-7-yl)oxypropanamide
CID 7233690
(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one
CID 7819094
(2R)-N-benzyl-N-methyl-2-(2-oxochromen-7-yl)oxypropanamide
CID 7564420
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one?
The IUPAC name of 7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one (CID 7564295) is 7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one.
What is the SMILES notation for 7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one?
The canonical SMILES for 7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one is C[C@H](Oc1ccc2ccc(=O)oc2c1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one?
The InChIKey is JDTNBHOCSOIYLK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H15NO4/c1-12(20(23)16-11-21-17-5-3-2-4-15(16)17)24-14-8-6-13-7-9-19(22)25-18(13)10-14/h2-12,21H,1H3/t12-/m0/s1.
What are the key properties of 7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one?
7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one has a molecular weight of 333.34 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxychromen-2-one is sourced from PubChem (CID 7564295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).