(3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol

C19H24N2O2 — CID 124836624

IUPAC(3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol
SMILESC=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@]12Nc3ccccc3[C@]1(O)CCO2
InChIInChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2/t13-,14+,17-,18-,19-/m1/s1
InChIKeyALNKTVLUDWIWIH-WKBVASEUSA-N
MW312.41 g/mol
LogP2.31
Rot. Bonds2

About (3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol

(3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol (PubChem CID 124836624) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol.

Molecular Properties

Compound Name(3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol
PubChem CID124836624
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol
SMILESC=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@]12Nc3ccccc3[C@]1(O)CCO2
InChIInChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2/t13-,14+,17-,18-,19-/m1/s1
InChIKeyALNKTVLUDWIWIH-WKBVASEUSA-N
XLogP2.31
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol?
The IUPAC name of (3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol (CID 124836624) is (3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol.
What is the SMILES notation for (3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol?
The canonical SMILES for (3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol is C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@]12Nc3ccccc3[C@]1(O)CCO2.
What is the InChIKey of (3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol?
The InChIKey is ALNKTVLUDWIWIH-WKBVASEUSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2/t13-,14+,17-,18-,19-/m1/s1.
What are the key properties of (3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol?
(3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol has a molecular weight of 312.41 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bR)-3a-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol is sourced from PubChem (CID 124836624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).