(3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H20N2O3 — CID 7768541

IUPAC(3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1CCC(=O)N1CCc2ccccc21
InChIInChI=1S/C19H20N2O3/c22-17(20-11-9-13-5-1-4-8-16(13)20)10-12-21-18(23)14-6-2-3-7-15(14)19(21)24/h1-5,8,14-15H,6-7,9-12H2/t14-,15+
InChIKeyUJKWCDZSAPSTCA-GASCZTMLSA-N
MW324.38 g/mol
LogP1.92
Rot. Bonds3

About (3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7768541) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7768541
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1CCC(=O)N1CCc2ccccc21
InChIInChI=1S/C19H20N2O3/c22-17(20-11-9-13-5-1-4-8-16(13)20)10-12-21-18(23)14-6-2-3-7-15(14)19(21)24/h1-5,8,14-15H,6-7,9-12H2/t14-,15+
InChIKeyUJKWCDZSAPSTCA-GASCZTMLSA-N
XLogP1.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.92
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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Related Compounds

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17424794
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4017135
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
CID 113202446
1,3-bis(2,3-dihydroindol-1-yl)propan-1-one
CID 109034718
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
5-bromo-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 30429389
3-(4-acetylpiperazin-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 110665042
6-(2,3-dihydroindol-1-yl)-6-oxohexanoic acid
CID 22906002
N-cyclopropyl-N-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]acetamide
CID 113115408
(3aR,7aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2489759
1-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]pyrrolidine-3-carboxylic acid
CID 119904122

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7768541) is (3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1CCC(=O)N1CCc2ccccc21.
What is the InChIKey of (3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UJKWCDZSAPSTCA-GASCZTMLSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-17(20-11-9-13-5-1-4-8-16(13)20)10-12-21-18(23)14-6-2-3-7-15(14)19(21)24/h1-5,8,14-15H,6-7,9-12H2/t14-,15+.
What are the key properties of (3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 324.38 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7768541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).