diethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate

C23H27NO5 — CID 134938806

IUPACdiethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C[C@H]3[C@@H](C2)c2ccccc2N3C(C)=O)C1
InChIInChI=1S/C23H27NO5/c1-4-28-21(26)23(22(27)29-5-2)12-15-10-18-17-8-6-7-9-19(17)24(14(3)25)20(18)11-16(15)13-23/h6-9,18,20H,4-5,10-13H2,1-3H3/t18-,20-/m0/s1
InChIKeyFEXVSWATJVKSOZ-ICSRJNTNSA-N
MW397.47 g/mol
LogP3.50
Rot. Bonds4

About diethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate

diethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate (PubChem CID 134938806) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is diethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate
PubChem CID134938806
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namediethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C[C@H]3[C@@H](C2)c2ccccc2N3C(C)=O)C1
InChIInChI=1S/C23H27NO5/c1-4-28-21(26)23(22(27)29-5-2)12-15-10-18-17-8-6-7-9-19(17)24(14(3)25)20(18)11-16(15)13-23/h6-9,18,20H,4-5,10-13H2,1-3H3/t18-,20-/m0/s1
InChIKeyFEXVSWATJVKSOZ-ICSRJNTNSA-N
XLogP3.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate?
The IUPAC name of diethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate (CID 134938806) is diethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate.
What is the SMILES notation for diethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate?
The canonical SMILES for diethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(C[C@H]3[C@@H](C2)c2ccccc2N3C(C)=O)C1.
What is the InChIKey of diethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate?
The InChIKey is FEXVSWATJVKSOZ-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H27NO5/c1-4-28-21(26)23(22(27)29-5-2)12-15-10-18-17-8-6-7-9-19(17)24(14(3)25)20(18)11-16(15)13-23/h6-9,18,20H,4-5,10-13H2,1-3H3/t18-,20-/m0/s1.
What are the key properties of diethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate?
diethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate is sourced from PubChem (CID 134938806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).