4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H22N2O3 — CID 3237144

IUPAC4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1Cc2ccccc2N1C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H22N2O3/c1-12-10-13-4-2-3-5-16(13)23(12)17(24)8-9-22-20(25)18-14-6-7-15(11-14)19(18)21(22)26/h2-7,12,14-15,18-19H,8-11H2,1H3
InChIKeyFCWGUNZWNNQXGH-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.16
Rot. Bonds3

About 4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3237144) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3237144
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1Cc2ccccc2N1C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H22N2O3/c1-12-10-13-4-2-3-5-16(13)23(12)17(24)8-9-22-20(25)18-14-6-7-15(11-14)19(18)21(22)26/h2-7,12,14-15,18-19H,8-11H2,1H3
InChIKeyFCWGUNZWNNQXGH-UHFFFAOYSA-N
XLogP2.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3237144) is 4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1Cc2ccccc2N1C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is FCWGUNZWNNQXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-12-10-13-4-2-3-5-16(13)23(12)17(24)8-9-22-20(25)18-14-6-7-15(11-14)19(18)21(22)26/h2-7,12,14-15,18-19H,8-11H2,1H3.
What are the key properties of 4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 350.42 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3237144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).