(3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione

C28H24N2O2 — CID 92543241

IUPAC(3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione
SMILESC[C@H]1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2c2c1c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C28H24N2O2/c1-18-16-22-25(28(32)30(27(22)31)20-12-6-3-7-13-20)26-24(18)21-14-8-9-15-23(21)29(26)17-19-10-4-2-5-11-19/h2-15,18,22,25H,16-17H2,1H3/t18-,22-,25-/m0/s1
InChIKeyAONNCUFLRUFGMU-PZGSVQSZSA-N
MW420.51 g/mol
LogP5.47
Rot. Bonds3

About (3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione

(3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione (PubChem CID 92543241) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is (3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione.

Molecular Properties

Compound Name(3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione
PubChem CID92543241
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name(3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione
SMILESC[C@H]1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2c2c1c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C28H24N2O2/c1-18-16-22-25(28(32)30(27(22)31)20-12-6-3-7-13-20)26-24(18)21-14-8-9-15-23(21)29(26)17-19-10-4-2-5-11-19/h2-15,18,22,25H,16-17H2,1H3/t18-,22-,25-/m0/s1
InChIKeyAONNCUFLRUFGMU-PZGSVQSZSA-N
XLogP5.47
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 14381905
(3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
CID 102059616
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CID 101217334
9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 91115191
(3S,3aR,6aS)-2-benzyl-5-phenyl-3-propan-2-yl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 15305455
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CID 14738262
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(3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
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12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one
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1-benzyl-3,1-benzoxazine-2,4-dione
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CID 10853143

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione?
The IUPAC name of (3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione (CID 92543241) is (3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione.
What is the SMILES notation for (3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione?
The canonical SMILES for (3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione is C[C@H]1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2c2c1c1ccccc1n2Cc1ccccc1.
What is the InChIKey of (3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione?
The InChIKey is AONNCUFLRUFGMU-PZGSVQSZSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-18-16-22-25(28(32)30(27(22)31)20-12-6-3-7-13-20)26-24(18)21-14-8-9-15-23(21)29(26)17-19-10-4-2-5-11-19/h2-15,18,22,25H,16-17H2,1H3/t18-,22-,25-/m0/s1.
What are the key properties of (3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione?
(3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione has a molecular weight of 420.51 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,10bS)-10-benzyl-5-methyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione is sourced from PubChem (CID 92543241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).