(3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione

C24H21NO3 — CID 102337946

IUPAC(3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione
SMILESCC1=C2C(=O)C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@H]2c2ccc(C)cc21
InChIInChI=1S/C24H21NO3/c1-13-8-9-16-17(10-13)14(2)20-19(26)11-18-22(21(16)20)24(28)25(23(18)27)12-15-6-4-3-5-7-15/h3-10,18,21-22H,11-12H2,1-2H3/t18-,21+,22-/m1/s1
InChIKeySMHQNBBHBNZCGY-BVYCBKJFSA-N
MW371.44 g/mol
LogP3.64
Rot. Bonds2

About (3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione

(3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione (PubChem CID 102337946) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione.

Molecular Properties

Compound Name(3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione
PubChem CID102337946
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name(3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione
SMILESCC1=C2C(=O)C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@H]2c2ccc(C)cc21
InChIInChI=1S/C24H21NO3/c1-13-8-9-16-17(10-13)14(2)20-19(26)11-18-22(21(16)20)24(28)25(23(18)27)12-15-6-4-3-5-7-15/h3-10,18,21-22H,11-12H2,1-2H3/t18-,21+,22-/m1/s1
InChIKeySMHQNBBHBNZCGY-BVYCBKJFSA-N
XLogP3.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione?
The IUPAC name of (3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione (CID 102337946) is (3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione.
What is the SMILES notation for (3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione?
The canonical SMILES for (3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione is CC1=C2C(=O)C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@H]2c2ccc(C)cc21.
What is the InChIKey of (3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione?
The InChIKey is SMHQNBBHBNZCGY-BVYCBKJFSA-N. The full InChI is InChI=1S/C24H21NO3/c1-13-8-9-16-17(10-13)14(2)20-19(26)11-18-22(21(16)20)24(28)25(23(18)27)12-15-6-4-3-5-7-15/h3-10,18,21-22H,11-12H2,1-2H3/t18-,21+,22-/m1/s1.
What are the key properties of (3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione?
(3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione has a molecular weight of 371.44 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bS,10cS)-2-benzyl-6,8-dimethyl-3a,4,10b,10c-tetrahydroindeno[1,2-e]isoindole-1,3,5-trione is sourced from PubChem (CID 102337946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).