2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde

C16H15NO5 — CID 134957336

IUPAC2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde
SMILESCON1C(=O)C(CC=O)(C2CC(=O)C=CO2)c2ccccc21
InChIInChI=1S/C16H15NO5/c1-21-17-13-5-3-2-4-12(13)16(7-8-18,15(17)20)14-10-11(19)6-9-22-14/h2-6,8-9,14H,7,10H2,1H3
InChIKeyZTGOJLLSQWGBLD-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.29
Rot. Bonds4

About 2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde

2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde (PubChem CID 134957336) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde
PubChem CID134957336
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde
SMILESCON1C(=O)C(CC=O)(C2CC(=O)C=CO2)c2ccccc21
InChIInChI=1S/C16H15NO5/c1-21-17-13-5-3-2-4-12(13)16(7-8-18,15(17)20)14-10-11(19)6-9-22-14/h2-6,8-9,14H,7,10H2,1H3
InChIKeyZTGOJLLSQWGBLD-UHFFFAOYSA-N
XLogP1.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde?
The IUPAC name of 2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde (CID 134957336) is 2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde is CON1C(=O)C(CC=O)(C2CC(=O)C=CO2)c2ccccc21.
What is the InChIKey of 2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde?
The InChIKey is ZTGOJLLSQWGBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-21-17-13-5-3-2-4-12(13)16(7-8-18,15(17)20)14-10-11(19)6-9-22-14/h2-6,8-9,14H,7,10H2,1H3.
What are the key properties of 2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde?
2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde has a molecular weight of 301.30 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methoxy-2-oxo-3-(4-oxo-2,3-dihydropyran-2-yl)indol-3-yl]acetaldehyde is sourced from PubChem (CID 134957336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).