(3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

C22H22N2O2 — CID 163312613

IUPAC(3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESO=C1OC[C@H]2CN(Cc3ccc4ccn(Cc5ccccc5)c4c3)C[C@@H]12
InChIInChI=1S/C22H22N2O2/c25-22-20-14-23(13-19(20)15-26-22)11-17-6-7-18-8-9-24(21(18)10-17)12-16-4-2-1-3-5-16/h1-10,19-20H,11-15H2/t19-,20-/m1/s1
InChIKeyXKJKTIUSQGRMNV-WOJBJXKFSA-N
MW346.43 g/mol
LogP3.29
Rot. Bonds4

About (3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

(3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (PubChem CID 163312613) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
PubChem CID163312613
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESO=C1OC[C@H]2CN(Cc3ccc4ccn(Cc5ccccc5)c4c3)C[C@@H]12
InChIInChI=1S/C22H22N2O2/c25-22-20-14-23(13-19(20)15-26-22)11-17-6-7-18-8-9-24(21(18)10-17)12-16-4-2-1-3-5-16/h1-10,19-20H,11-15H2/t19-,20-/m1/s1
InChIKeyXKJKTIUSQGRMNV-WOJBJXKFSA-N
XLogP3.29
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one with MolForge

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Related Compounds

(3aR,9bR)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 15391229
7-[(1-benzylindol-6-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70734814
3-(1-benzylindol-6-yl)propanoic acid
CID 54376010
(3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 100984538
4-[3-(1-benzylindol-6-yl)propyl]morpholine
CID 170870729
1-benzylindol-6-amine
CID 69325204
(3aR,9bR)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-9-ol
CID 15391231
(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide
CID 70077885
1,2-bis(1-benzylindol-6-yl)hydrazine
CID 69325205
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98126066
(3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one
CID 98010274

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (CID 163312613) is (3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is O=C1OC[C@H]2CN(Cc3ccc4ccn(Cc5ccccc5)c4c3)C[C@@H]12.
What is the InChIKey of (3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The InChIKey is XKJKTIUSQGRMNV-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-22-20-14-23(13-19(20)15-26-22)11-17-6-7-18-8-9-24(21(18)10-17)12-16-4-2-1-3-5-16/h1-10,19-20H,11-15H2/t19-,20-/m1/s1.
What are the key properties of (3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
(3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one has a molecular weight of 346.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 163312613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).