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

C19H18N2O3 — CID 2442421

IUPAC(3aS,7aS)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1[nH]c2ccccc2c1C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C19H18N2O3/c1-11-17(14-8-4-5-9-15(14)20-11)16(22)10-21-18(23)12-6-2-3-7-13(12)19(21)24/h2-5,8-9,12-13,20H,6-7,10H2,1H3/t12-,13-/m0/s1
InChIKeySJIJMLBRASBBOU-STQMWFEESA-N
MW322.36 g/mol
LogP2.61
Rot. Bonds3

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

(3aS,7aS)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2442421) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2442421
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(3aS,7aS)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1[nH]c2ccccc2c1C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C19H18N2O3/c1-11-17(14-8-4-5-9-15(14)20-11)16(22)10-21-18(23)12-6-2-3-7-13(12)19(21)24/h2-5,8-9,12-13,20H,6-7,10H2,1H3/t12-,13-/m0/s1
InChIKeySJIJMLBRASBBOU-STQMWFEESA-N
XLogP2.61
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 2511881
1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819513
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2443585
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351083
5,6-dichloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]isoindole-1,3-dione
CID 7880189
1-(2-methyl-1H-indol-3-yl)-2-morpholin-4-ylethanone
CID 718235
1-(2-methyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone
CID 659447
1-(furan-2-ylmethyl)-3-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 2572518
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 947076
(5R,6S)-6-methyl-3-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2703375
1-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 920121
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 110935930

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2442421) is (3aS,7aS)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of (3aS,7aS)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SJIJMLBRASBBOU-STQMWFEESA-N. The full InChI is InChI=1S/C19H18N2O3/c1-11-17(14-8-4-5-9-15(14)20-11)16(22)10-21-18(23)12-6-2-3-7-13(12)19(21)24/h2-5,8-9,12-13,20H,6-7,10H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 322.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2442421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).