(6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one

C22H22N2O3S — CID 138973911

IUPAC(6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one
SMILESCS(=O)(=O)N1CC[C@]23C1=CC(=O)C[C@H]2N(Cc1ccccc1)c1ccccc13
InChIInChI=1S/C22H22N2O3S/c1-28(26,27)24-12-11-22-18-9-5-6-10-19(18)23(15-16-7-3-2-4-8-16)20(22)13-17(25)14-21(22)24/h2-10,14,20H,11-13,15H2,1H3/t20-,22-/m1/s1
InChIKeyWJKZYEDBCOVVHV-IFMALSPDSA-N
MW394.50 g/mol
LogP2.84
Rot. Bonds3

About (6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one

(6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one (PubChem CID 138973911) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is (6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one.

Molecular Properties

Compound Name(6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one
PubChem CID138973911
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name(6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one
SMILESCS(=O)(=O)N1CC[C@]23C1=CC(=O)C[C@H]2N(Cc1ccccc1)c1ccccc13
InChIInChI=1S/C22H22N2O3S/c1-28(26,27)24-12-11-22-18-9-5-6-10-19(18)23(15-16-7-3-2-4-8-16)20(22)13-17(25)14-21(22)24/h2-10,14,20H,11-13,15H2,1H3/t20-,22-/m1/s1
InChIKeyWJKZYEDBCOVVHV-IFMALSPDSA-N
XLogP2.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one?
The IUPAC name of (6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one (CID 138973911) is (6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one.
What is the SMILES notation for (6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one?
The canonical SMILES for (6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one is CS(=O)(=O)N1CC[C@]23C1=CC(=O)C[C@H]2N(Cc1ccccc1)c1ccccc13.
What is the InChIKey of (6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one?
The InChIKey is WJKZYEDBCOVVHV-IFMALSPDSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-28(26,27)24-12-11-22-18-9-5-6-10-19(18)23(15-16-7-3-2-4-8-16)20(22)13-17(25)14-21(22)24/h2-10,14,20H,11-13,15H2,1H3/t20-,22-/m1/s1.
What are the key properties of (6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one?
(6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one has a molecular weight of 394.50 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11bR)-7-benzyl-3-methylsulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one is sourced from PubChem (CID 138973911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).