3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide

C25H27N3O3 — CID 98367764

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccccc1N1CCc2ccccc21
InChIInChI=1S/C25H27N3O3/c29-23(14-16-28-24(30)18-8-2-3-9-19(18)25(28)31)26-20-10-4-6-12-22(20)27-15-13-17-7-1-5-11-21(17)27/h1,4-7,10-12,18-19H,2-3,8-9,13-16H2,(H,26,29)/t18-,19-/m1/s1
InChIKeyMBDUMAQXVHMGGV-RTBURBONSA-N
MW417.51 g/mol
LogP3.88
Rot. Bonds5

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide (PubChem CID 98367764) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide
PubChem CID98367764
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccccc1N1CCc2ccccc21
InChIInChI=1S/C25H27N3O3/c29-23(14-16-28-24(30)18-8-2-3-9-19(18)25(28)31)26-20-10-4-6-12-22(20)27-15-13-17-7-1-5-11-21(17)27/h1,4-7,10-12,18-19H,2-3,8-9,13-16H2,(H,26,29)/t18-,19-/m1/s1
InChIKeyMBDUMAQXVHMGGV-RTBURBONSA-N
XLogP3.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 2714752
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
CID 2681212
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 2710467
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 17415232
N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 128925593
N-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55906918
2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 43015781
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(9H-fluoren-2-yl)propanamide
CID 51553728
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2678790
2-cyclopent-2-en-1-yl-N-[2-(2,3-dihydroindol-1-yl)phenyl]acetamide
CID 43066797
methyl 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-6-methylbenzoate
CID 51472089
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-morpholin-4-ylphenyl)propanamide
CID 7922287

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide (CID 98367764) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide is O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccccc1N1CCc2ccccc21.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide?
The InChIKey is MBDUMAQXVHMGGV-RTBURBONSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-23(14-16-28-24(30)18-8-2-3-9-19(18)25(28)31)26-20-10-4-6-12-22(20)27-15-13-17-7-1-5-11-21(17)27/h1,4-7,10-12,18-19H,2-3,8-9,13-16H2,(H,26,29)/t18-,19-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide has a molecular weight of 417.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-yl)phenyl]propanamide is sourced from PubChem (CID 98367764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).