(3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione

C21H18N2O2 — CID 102059616

IUPAC(3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
SMILESC[C@H]1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2c2c1[nH]c1ccccc21
InChIInChI=1S/C21H18N2O2/c1-12-11-15-18(17-14-9-5-6-10-16(14)22-19(12)17)21(25)23(20(15)24)13-7-3-2-4-8-13/h2-10,12,15,18,22H,11H2,1H3/t12-,15-,18-/m0/s1
InChIKeyDOYUEFLUMUQKLA-QITLCBANSA-N
MW330.39 g/mol
LogP3.95
Rot. Bonds1

About (3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione

(3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione (PubChem CID 102059616) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione.

Molecular Properties

Compound Name(3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
PubChem CID102059616
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name(3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
SMILESC[C@H]1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2c2c1[nH]c1ccccc21
InChIInChI=1S/C21H18N2O2/c1-12-11-15-18(17-14-9-5-6-10-16(14)22-19(12)17)21(25)23(20(15)24)13-7-3-2-4-8-13/h2-10,12,15,18,22H,11H2,1H3/t12-,15-,18-/m0/s1
InChIKeyDOYUEFLUMUQKLA-QITLCBANSA-N
XLogP3.95
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione?
The IUPAC name of (3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione (CID 102059616) is (3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione.
What is the SMILES notation for (3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione?
The canonical SMILES for (3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione is C[C@H]1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2c2c1[nH]c1ccccc21.
What is the InChIKey of (3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione?
The InChIKey is DOYUEFLUMUQKLA-QITLCBANSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-12-11-15-18(17-14-9-5-6-10-16(14)22-19(12)17)21(25)23(20(15)24)13-7-3-2-4-8-13/h2-10,12,15,18,22H,11H2,1H3/t12-,15-,18-/m0/s1.
What are the key properties of (3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione?
(3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione has a molecular weight of 330.39 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione is sourced from PubChem (CID 102059616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).