2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde

C21H16N2O4 — CID 11726026

IUPAC2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde
SMILESCOc1ccccc1C1=C(c2cn(CC=O)c3ccccc23)C(=O)NC1=O
InChIInChI=1S/C21H16N2O4/c1-27-17-9-5-3-7-14(17)18-19(21(26)22-20(18)25)15-12-23(10-11-24)16-8-4-2-6-13(15)16/h2-9,11-12H,10H2,1H3,(H,22,25,26)
InChIKeyVXSLOVALBGDTNB-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.42
Rot. Bonds5

About 2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde

2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde (PubChem CID 11726026) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde
PubChem CID11726026
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde
SMILESCOc1ccccc1C1=C(c2cn(CC=O)c3ccccc23)C(=O)NC1=O
InChIInChI=1S/C21H16N2O4/c1-27-17-9-5-3-7-14(17)18-19(21(26)22-20(18)25)15-12-23(10-11-24)16-8-4-2-6-13(15)16/h2-9,11-12H,10H2,1H3,(H,22,25,26)
InChIKeyVXSLOVALBGDTNB-UHFFFAOYSA-N
XLogP2.42
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde?
The IUPAC name of 2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde (CID 11726026) is 2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde is COc1ccccc1C1=C(c2cn(CC=O)c3ccccc23)C(=O)NC1=O.
What is the InChIKey of 2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde?
The InChIKey is VXSLOVALBGDTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-27-17-9-5-3-7-14(17)18-19(21(26)22-20(18)25)15-12-23(10-11-24)16-8-4-2-6-13(15)16/h2-9,11-12H,10H2,1H3,(H,22,25,26).
What are the key properties of 2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde?
2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde has a molecular weight of 360.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde is sourced from PubChem (CID 11726026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).