(3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione

C15H18N2O3 — CID 177410708

IUPAC(3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione
SMILESCC/C=C1\C(=O)N(C)[C@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3C=C[C@@H]12
InChIInChI=1S/C15H18N2O3/c1-4-5-9-8-6-7-10-11(12(8)16(2)13(9)18)15(20)17(3)14(10)19/h5-8,10-12H,4H2,1-3H3/b9-5-/t8-,10-,11-,12+/m0/s1
InChIKeyLMKQHOQETOWDMW-SKCXPRKNSA-N
MW274.32 g/mol
LogP0.58
Rot. Bonds1

About (3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione

(3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione (PubChem CID 177410708) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione.

Molecular Properties

Compound Name(3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione
PubChem CID177410708
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione
SMILESCC/C=C1\C(=O)N(C)[C@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3C=C[C@@H]12
InChIInChI=1S/C15H18N2O3/c1-4-5-9-8-6-7-10-11(12(8)16(2)13(9)18)15(20)17(3)14(10)19/h5-8,10-12H,4H2,1-3H3/b9-5-/t8-,10-,11-,12+/m0/s1
InChIKeyLMKQHOQETOWDMW-SKCXPRKNSA-N
XLogP0.58
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione?
The IUPAC name of (3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione (CID 177410708) is (3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione.
What is the SMILES notation for (3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione?
The canonical SMILES for (3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione is CC/C=C1\C(=O)N(C)[C@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3C=C[C@@H]12.
What is the InChIKey of (3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione?
The InChIKey is LMKQHOQETOWDMW-SKCXPRKNSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-5-9-8-6-7-10-11(12(8)16(2)13(9)18)15(20)17(3)14(10)19/h5-8,10-12H,4H2,1-3H3/b9-5-/t8-,10-,11-,12+/m0/s1.
What are the key properties of (3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione?
(3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione has a molecular weight of 274.32 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aS,5aS,8aS,8bR)-1,7-dimethyl-3-propylidene-3a,5a,8a,8b-tetrahydropyrrolo[3,4-g]indole-2,6,8-trione is sourced from PubChem (CID 177410708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).