2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

C20H16N2O5 — CID 1548411

IUPAC2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOC1=CC2=C(C=C1)NC=C2CCN3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O
InChIInChI=1S/C20H16N2O5/c1-27-13-3-5-17-15(9-13)12(10-21-17)6-7-22-18(23)14-4-2-11(20(25)26)8-16(14)19(22)24/h2-5,8-10,21H,6-7H2,1H3,(H,25,26)
InChIKeyIZPLFMIPIZZAAU-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.50
Rot. Bonds5

About 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid (PubChem CID 1548411) has the molecular formula C20H16N2O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
PubChem CID1548411
Molecular FormulaC20H16N2O5
Molecular Weight364.40 g/mol
Exact Mass364.11
IUPAC Name2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOC1=CC2=C(C=C1)NC=C2CCN3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O
InChIInChI=1S/C20H16N2O5/c1-27-13-3-5-17-15(9-13)12(10-21-17)6-7-22-18(23)14-4-2-11(20(25)26)8-16(14)19(22)24/h2-5,8-10,21H,6-7H2,1H3,(H,25,26)
InChIKeyIZPLFMIPIZZAAU-UHFFFAOYSA-N
XLogP2.50
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity623

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid?
The IUPAC name of 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid (CID 1548411) is 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid?
The canonical SMILES for 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid is COC1=CC2=C(C=C1)NC=C2CCN3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O.
What is the InChIKey of 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid?
The InChIKey is IZPLFMIPIZZAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-27-13-3-5-17-15(9-13)12(10-21-17)6-7-22-18(23)14-4-2-11(20(25)26)8-16(14)19(22)24/h2-5,8-10,21H,6-7H2,1H3,(H,25,26).
What are the key properties of 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid?
2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid is sourced from PubChem (CID 1548411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).