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

C21H27N3O5S — CID 124831156

IUPAC(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide
SMILESC[C@H](C(=O)NCCS(=O)(=O)N1CCc2ccccc21)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C21H27N3O5S/c1-14(24-20(26)16-7-3-4-8-17(16)21(24)27)19(25)22-11-13-30(28,29)23-12-10-15-6-2-5-9-18(15)23/h2,5-6,9,14,16-17H,3-4,7-8,10-13H2,1H3,(H,22,25)/t14-,16-,17-/m1/s1
InChIKeyNIEGCYLOWUQAIB-DJIMGWMZSA-N
MW433.53 g/mol
LogP1.06
Rot. Bonds6

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

(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide (PubChem CID 124831156) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide
PubChem CID124831156
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide
SMILESC[C@H](C(=O)NCCS(=O)(=O)N1CCc2ccccc21)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C21H27N3O5S/c1-14(24-20(26)16-7-3-4-8-17(16)21(24)27)19(25)22-11-13-30(28,29)23-12-10-15-6-2-5-9-18(15)23/h2,5-6,9,14,16-17H,3-4,7-8,10-13H2,1H3,(H,22,25)/t14-,16-,17-/m1/s1
InChIKeyNIEGCYLOWUQAIB-DJIMGWMZSA-N
XLogP1.06
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide with MolForge

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Related Compounds

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CID 55685369
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CID 51942982
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7988265
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7988266
2-(4-chlorophenyl)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylpropanamide
CID 55873198
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide (CID 124831156) is (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide is C[C@H](C(=O)NCCS(=O)(=O)N1CCc2ccccc21)N1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide?
The InChIKey is NIEGCYLOWUQAIB-DJIMGWMZSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-14(24-20(26)16-7-3-4-8-17(16)21(24)27)19(25)22-11-13-30(28,29)23-12-10-15-6-2-5-9-18(15)23/h2,5-6,9,14,16-17H,3-4,7-8,10-13H2,1H3,(H,22,25)/t14-,16-,17-/m1/s1.
What are the key properties of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide?
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide has a molecular weight of 433.53 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide is sourced from PubChem (CID 124831156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).