(3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H24N2O3 — CID 98410855

IUPAC(3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1/C(=C\C(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C22H24N2O3/c1-22(2)17-10-6-7-11-18(17)23(3)19(22)12-14(25)13-24-20(26)15-8-4-5-9-16(15)21(24)27/h4-7,10-12,15-16H,8-9,13H2,1-3H3/b19-12-/t15-,16-/m0/s1
InChIKeyGTTYTSMXEOJSSD-COQDENBGSA-N
MW364.45 g/mol
LogP2.82
Rot. Bonds3

About (3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98410855) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98410855
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1/C(=C\C(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C22H24N2O3/c1-22(2)17-10-6-7-11-18(17)23(3)19(22)12-14(25)13-24-20(26)15-8-4-5-9-16(15)21(24)27/h4-7,10-12,15-16H,8-9,13H2,1-3H3/b19-12-/t15-,16-/m0/s1
InChIKeyGTTYTSMXEOJSSD-COQDENBGSA-N
XLogP2.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
(3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 34943216
3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one
CID 56542596
(5R)-5-(4-chlorophenyl)-5-methyl-3-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidine-2,4-dione
CID 51872992
5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidine-2,4-dione
CID 60617451
3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one
CID 7774831
5-(2,4-dichlorophenyl)-5-methyl-3-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidine-2,4-dione
CID 46817883
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55928168
4-[4-methyl-2,5-dioxo-1-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidin-4-yl]benzonitrile
CID 46818021
(3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2480408
(3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 56526157
(3Z)-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 55498674

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98410855) is (3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CN1/C(=C\C(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of (3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is GTTYTSMXEOJSSD-COQDENBGSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-22(2)17-10-6-7-11-18(17)23(3)19(22)12-14(25)13-24-20(26)15-8-4-5-9-16(15)21(24)27/h4-7,10-12,15-16H,8-9,13H2,1-3H3/b19-12-/t15-,16-/m0/s1.
What are the key properties of (3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 364.45 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98410855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).