(3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole

C21H25NO3 — CID 102494492

IUPAC(3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole
SMILESCOC(C[C@@]12CCO[C@@H]1N(Cc1ccccc1)c1ccccc12)OC
InChIInChI=1S/C21H25NO3/c1-23-19(24-2)14-21-12-13-25-20(21)22(15-16-8-4-3-5-9-16)18-11-7-6-10-17(18)21/h3-11,19-20H,12-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyLBUQCIPVVZIEJL-LEWJYISDSA-N
MW339.44 g/mol
LogP3.70
Rot. Bonds6

About (3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole

(3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole (PubChem CID 102494492) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole.

Molecular Properties

Compound Name(3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole
PubChem CID102494492
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole
SMILESCOC(C[C@@]12CCO[C@@H]1N(Cc1ccccc1)c1ccccc12)OC
InChIInChI=1S/C21H25NO3/c1-23-19(24-2)14-21-12-13-25-20(21)22(15-16-8-4-3-5-9-16)18-11-7-6-10-17(18)21/h3-11,19-20H,12-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyLBUQCIPVVZIEJL-LEWJYISDSA-N
XLogP3.70
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3aS,8bR)-4-[(4-methoxyphenyl)methyl]-2,3a-dihydro-1H-furo[2,3-b]indol-8b-ol
CID 101452309
(3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole
CID 134947118
(3aS,8bR)-4-ethyl-8b-fluoro-2,3a-dihydro-1H-furo[2,3-b]indole
CID 146293190
4-benzyl-3-methyl-8b-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 44562321
3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 132508525
1-benzyl-3-[2-(2,2-dimethoxyethyl)phenyl]piperidin-3-ol
CID 44514801
1'-benzyl-1-(2,2-dimethoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 10959541
1-benzyl-3,3-dimethyl-2-prop-2-enyl-2H-indole
CID 11087073
(1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione
CID 102526231
(3aR,8bR)-8b-methyl-4-phenyl-2,3a-dihydro-1H-furo[2,3-b]indole
CID 6542885
(4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone
CID 132508524
4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole
CID 162546062

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole?
The IUPAC name of (3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole (CID 102494492) is (3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole.
What is the SMILES notation for (3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole?
The canonical SMILES for (3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole is COC(C[C@@]12CCO[C@@H]1N(Cc1ccccc1)c1ccccc12)OC.
What is the InChIKey of (3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole?
The InChIKey is LBUQCIPVVZIEJL-LEWJYISDSA-N. The full InChI is InChI=1S/C21H25NO3/c1-23-19(24-2)14-21-12-13-25-20(21)22(15-16-8-4-3-5-9-16)18-11-7-6-10-17(18)21/h3-11,19-20H,12-15H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole?
(3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole has a molecular weight of 339.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-4-benzyl-8b-(2,2-dimethoxyethyl)-2,3a-dihydro-1H-furo[2,3-b]indole is sourced from PubChem (CID 102494492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).