1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone

C17H22N2O4S — CID 11100208

IUPAC1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone
SMILESCC(=O)N1C(O)C[C@]23c4ccccc4N(S(C)(=O)=O)[C@H]2CCC[C@H]13
InChIInChI=1S/C17H22N2O4S/c1-11(20)18-14-8-5-9-15-17(14,10-16(18)21)12-6-3-4-7-13(12)19(15)24(2,22)23/h3-4,6-7,14-16,21H,5,8-10H2,1-2H3/t14-,15-,16?,17+/m0/s1
InChIKeyCBSVAEDFNRTJGA-KXXMQDLISA-N
MW350.44 g/mol
LogP1.20
Rot. Bonds1

About 1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone

1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone (PubChem CID 11100208) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone
PubChem CID11100208
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone
SMILESCC(=O)N1C(O)C[C@]23c4ccccc4N(S(C)(=O)=O)[C@H]2CCC[C@H]13
InChIInChI=1S/C17H22N2O4S/c1-11(20)18-14-8-5-9-15-17(14,10-16(18)21)12-6-3-4-7-13(12)19(15)24(2,22)23/h3-4,6-7,14-16,21H,5,8-10H2,1-2H3/t14-,15-,16?,17+/m0/s1
InChIKeyCBSVAEDFNRTJGA-KXXMQDLISA-N
XLogP1.20
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone?
The IUPAC name of 1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone (CID 11100208) is 1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone.
What is the SMILES notation for 1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone?
The canonical SMILES for 1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone is CC(=O)N1C(O)C[C@]23c4ccccc4N(S(C)(=O)=O)[C@H]2CCC[C@H]13.
What is the InChIKey of 1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone?
The InChIKey is CBSVAEDFNRTJGA-KXXMQDLISA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-11(20)18-14-8-5-9-15-17(14,10-16(18)21)12-6-3-4-7-13(12)19(15)24(2,22)23/h3-4,6-7,14-16,21H,5,8-10H2,1-2H3/t14-,15-,16?,17+/m0/s1.
What are the key properties of 1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone?
1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone has a molecular weight of 350.44 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS,11bR)-2-hydroxy-7-methylsulfonyl-2,3a,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-d]carbazol-3-yl]ethanone is sourced from PubChem (CID 11100208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).