(3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H18N2O4 — CID 8543367

IUPAC(3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1C(=O)Cc2cc(C(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)ccc21
InChIInChI=1S/C19H18N2O4/c1-20-15-7-6-11(8-12(15)9-17(20)23)16(22)10-21-18(24)13-4-2-3-5-14(13)19(21)25/h2-3,6-8,13-14H,4-5,9-10H2,1H3/t13-,14-/m1/s1
InChIKeyLRJDUQJAUNQMFC-ZIAGYGMSSA-N
MW338.36 g/mol
LogP1.34
Rot. Bonds3

About (3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 8543367) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID8543367
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1C(=O)Cc2cc(C(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)ccc21
InChIInChI=1S/C19H18N2O4/c1-20-15-7-6-11(8-12(15)9-17(20)23)16(22)10-21-18(24)13-4-2-3-5-14(13)19(21)25/h2-3,6-8,13-14H,4-5,9-10H2,1H3/t13-,14-/m1/s1
InChIKeyLRJDUQJAUNQMFC-ZIAGYGMSSA-N
XLogP1.34
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.34
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 (3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

5-(3-aminobutanoyl)-1-methyl-3H-indol-2-one
CID 116915591
1-methyl-5-(2-phenylacetyl)-3H-indol-2-one
CID 43339443
N,1-dimethyl-2-oxo-3H-indole-5-carboxamide
CID 116827613
[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999661
5-[2-(2,6-dichlorophenyl)sulfanylacetyl]-1-methyl-3H-indol-2-one
CID 8575723
1-methyl-5-[3-(oxan-2-yl)propanoyl]-3H-indol-2-one
CID 63951120
(5S)-5-(2,5-difluorophenyl)-5-methyl-3-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 9060172
5-(3,4-dimethylbenzoyl)-1-methyl-3H-indol-2-one
CID 43161351
1-methyl-5-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-3H-indol-2-one
CID 8936118
N',N',1-trimethyl-2-oxo-3H-indole-5-carbohydrazide
CID 116847960
5-(4-hydroxypiperidine-1-carbonyl)-1-methyl-3H-indol-2-one
CID 96669462
1-methyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-3H-indol-2-one
CID 8972362

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 8543367) is (3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CN1C(=O)Cc2cc(C(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)ccc21.
What is the InChIKey of (3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LRJDUQJAUNQMFC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-20-15-7-6-11(8-12(15)9-17(20)23)16(22)10-21-18(24)13-4-2-3-5-14(13)19(21)25/h2-3,6-8,13-14H,4-5,9-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of (3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 338.36 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 8543367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).