2-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C19H22N2O2 — CID 91714382

IUPAC2-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCCn1ccc2ccccc21
InChIInChI=1S/C19H22N2O2/c22-18-15-7-2-3-8-16(15)19(23)21(18)12-5-11-20-13-10-14-6-1-4-9-17(14)20/h1,4,6,9-10,13,15-16H,2-3,5,7-8,11-12H2
InChIKeyHDWCSUDVQQYCTA-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.21
Rot. Bonds4

About 2-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 91714382) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID91714382
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name2-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCCn1ccc2ccccc21
InChIInChI=1S/C19H22N2O2/c22-18-15-7-2-3-8-16(15)19(23)21(18)12-5-11-20-13-10-14-6-1-4-9-17(14)20/h1,4,6,9-10,13,15-16H,2-3,5,7-8,11-12H2
InChIKeyHDWCSUDVQQYCTA-UHFFFAOYSA-N
XLogP3.21
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 91714382) is 2-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CCCn1ccc2ccccc21.
What is the InChIKey of 2-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is HDWCSUDVQQYCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-18-15-7-2-3-8-16(15)19(23)21(18)12-5-11-20-13-10-14-6-1-4-9-17(14)20/h1,4,6,9-10,13,15-16H,2-3,5,7-8,11-12H2.
What are the key properties of 2-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 310.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-indol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 91714382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).