3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide

C22H27N3O3 — CID 24554014

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCCCn1ccc2ccccc21
InChIInChI=1S/C22H27N3O3/c26-20(11-15-25-21(27)17-7-2-3-8-18(17)22(25)28)23-12-5-13-24-14-10-16-6-1-4-9-19(16)24/h1,4,6,9-10,14,17-18H,2-3,5,7-8,11-13,15H2,(H,23,26)
InChIKeyGRZILHDHMKEFST-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.71
Rot. Bonds7

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide (PubChem CID 24554014) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide
PubChem CID24554014
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCCCn1ccc2ccccc21
InChIInChI=1S/C22H27N3O3/c26-20(11-15-25-21(27)17-7-2-3-8-18(17)22(25)28)23-12-5-13-24-14-10-16-6-1-4-9-19(16)24/h1,4,6,9-10,14,17-18H,2-3,5,7-8,11-13,15H2,(H,23,26)
InChIKeyGRZILHDHMKEFST-UHFFFAOYSA-N
XLogP2.71
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide (CID 24554014) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide is O=C(CCN1C(=O)C2CCCCC2C1=O)NCCCn1ccc2ccccc21.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide?
The InChIKey is GRZILHDHMKEFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-20(11-15-25-21(27)17-7-2-3-8-18(17)22(25)28)23-12-5-13-24-14-10-16-6-1-4-9-19(16)24/h1,4,6,9-10,14,17-18H,2-3,5,7-8,11-13,15H2,(H,23,26).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide has a molecular weight of 381.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide is sourced from PubChem (CID 24554014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).