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

C25H24N2O3S — CID 99130099

IUPAC(3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H](Sc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C25H24N2O3S/c1-16(23(28)26-15-14-17-6-2-5-9-22(17)26)31-19-12-10-18(11-13-19)27-24(29)20-7-3-4-8-21(20)25(27)30/h2-6,9-13,16,20-21H,7-8,14-15H2,1H3/t16-,20-,21+/m1/s1
InChIKeyAKIVDBMJSGATEX-HBGVWJBISA-N
MW432.55 g/mol
LogP4.21
Rot. Bonds4

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

(3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99130099) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is (3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99130099
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name(3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H](Sc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C25H24N2O3S/c1-16(23(28)26-15-14-17-6-2-5-9-22(17)26)31-19-12-10-18(11-13-19)27-24(29)20-7-3-4-8-21(20)25(27)30/h2-6,9-13,16,20-21H,7-8,14-15H2,1H3/t16-,20-,21+/m1/s1
InChIKeyAKIVDBMJSGATEX-HBGVWJBISA-N
XLogP4.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 51524524
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7415781
2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 42992673
(2R)-1-(2,3-dihydroindol-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7561571
2-cyclohexylsulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 23887511
(3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7768541
(2S)-1-(2,3-dihydroindol-1-yl)-2-quinolin-2-ylsulfanylpropan-1-one
CID 7755063
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819311
2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 2685504
(2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]oxy]propan-1-one
CID 41132042
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42898545

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99130099) is (3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C[C@@H](Sc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)C(=O)N1CCc2ccccc21.
What is the InChIKey of (3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is AKIVDBMJSGATEX-HBGVWJBISA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-16(23(28)26-15-14-17-6-2-5-9-22(17)26)31-19-12-10-18(11-13-19)27-24(29)20-7-3-4-8-21(20)25(27)30/h2-6,9-13,16,20-21H,7-8,14-15H2,1H3/t16-,20-,21+/m1/s1.
What are the key properties of (3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 432.55 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99130099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).