[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C22H24N2O5 — CID 8847342

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H24N2O5/c1-12(24-20(26)15-8-3-4-9-16(15)21(24)27)22(28)29-13(2)19(25)17-11-23-18-10-6-5-7-14(17)18/h5-7,10-13,15-16,23H,3-4,8-9H2,1-2H3/t12-,13-,15-,16+/m0/s1
InChIKeyAGTIHDUNAWNGTL-DARAHFNDSA-N
MW396.44 g/mol
LogP2.85
Rot. Bonds5

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 8847342) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID8847342
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H24N2O5/c1-12(24-20(26)15-8-3-4-9-16(15)21(24)27)22(28)29-13(2)19(25)17-11-23-18-10-6-5-7-14(17)18/h5-7,10-13,15-16,23H,3-4,8-9H2,1-2H3/t12-,13-,15-,16+/m0/s1
InChIKeyAGTIHDUNAWNGTL-DARAHFNDSA-N
XLogP2.85
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928077
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 8790821
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847228
[1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55928270
cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8020011
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 26002732
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 26002730
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 42901001
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 167964055
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133683
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672913

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 8847342) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is C[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is AGTIHDUNAWNGTL-DARAHFNDSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-12(24-20(26)15-8-3-4-9-16(15)21(24)27)22(28)29-13(2)19(25)17-11-23-18-10-6-5-7-14(17)18/h5-7,10-13,15-16,23H,3-4,8-9H2,1-2H3/t12-,13-,15-,16+/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 396.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8847342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).