[(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate

C20H24N2O5S — CID 23631849

IUPAC[(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate
SMILESCCS(=O)(=O)N1c2ccccc2[C@]23CCN(C(C)=O)[C@H]2[C@H](OC(C)=O)C=C[C@H]13
InChIInChI=1S/C20H24N2O5S/c1-4-28(25,26)22-16-8-6-5-7-15(16)20-11-12-21(13(2)23)19(20)17(27-14(3)24)9-10-18(20)22/h5-10,17-19H,4,11-12H2,1-3H3/t17-,18+,19+,20+/m1/s1
InChIKeyKXQOLJAUIAQYQD-FYQPLNBISA-N
MW404.49 g/mol
LogP1.59
Rot. Bonds3

About [(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate

[(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate (PubChem CID 23631849) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate
PubChem CID23631849
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate
SMILESCCS(=O)(=O)N1c2ccccc2[C@]23CCN(C(C)=O)[C@H]2[C@H](OC(C)=O)C=C[C@H]13
InChIInChI=1S/C20H24N2O5S/c1-4-28(25,26)22-16-8-6-5-7-15(16)20-11-12-21(13(2)23)19(20)17(27-14(3)24)9-10-18(20)22/h5-10,17-19H,4,11-12H2,1-3H3/t17-,18+,19+,20+/m1/s1
InChIKeyKXQOLJAUIAQYQD-FYQPLNBISA-N
XLogP1.59
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate?
The IUPAC name of [(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate (CID 23631849) is [(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate.
What is the SMILES notation for [(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate?
The canonical SMILES for [(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate is CCS(=O)(=O)N1c2ccccc2[C@]23CCN(C(C)=O)[C@H]2[C@H](OC(C)=O)C=C[C@H]13.
What is the InChIKey of [(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate?
The InChIKey is KXQOLJAUIAQYQD-FYQPLNBISA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-4-28(25,26)22-16-8-6-5-7-15(16)20-11-12-21(13(2)23)19(20)17(27-14(3)24)9-10-18(20)22/h5-10,17-19H,4,11-12H2,1-3H3/t17-,18+,19+,20+/m1/s1.
What are the key properties of [(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate?
[(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate has a molecular weight of 404.49 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS,11bR)-3-acetyl-7-ethylsulfonyl-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazol-4-yl] acetate is sourced from PubChem (CID 23631849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).