[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone

C19H23NO4 — CID 118789393

IUPAC[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cccc3cc(C)oc13)CC2
InChIInChI=1S/C19H23NO4/c1-12-10-13-4-3-5-15(17(13)24-12)18(22)20-9-8-19(23-2)7-6-14(21)11-16(19)20/h3-5,10,14,16,21H,6-9,11H2,1-2H3/t14-,16+,19-/m1/s1
InChIKeyWAGKIUVNLRPHHT-SIXWZSSISA-N
MW329.40 g/mol
LogP2.89
Rot. Bonds2

About [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone

[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone (PubChem CID 118789393) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone.

Molecular Properties

Compound Name[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
PubChem CID118789393
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cccc3cc(C)oc13)CC2
InChIInChI=1S/C19H23NO4/c1-12-10-13-4-3-5-15(17(13)24-12)18(22)20-9-8-19(23-2)7-6-14(21)11-16(19)20/h3-5,10,14,16,21H,6-9,11H2,1-2H3/t14-,16+,19-/m1/s1
InChIKeyWAGKIUVNLRPHHT-SIXWZSSISA-N
XLogP2.89
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
The IUPAC name of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone (CID 118789393) is [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone.
What is the SMILES notation for [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
The canonical SMILES for [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone is CO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cccc3cc(C)oc13)CC2.
What is the InChIKey of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
The InChIKey is WAGKIUVNLRPHHT-SIXWZSSISA-N. The full InChI is InChI=1S/C19H23NO4/c1-12-10-13-4-3-5-15(17(13)24-12)18(22)20-9-8-19(23-2)7-6-14(21)11-16(19)20/h3-5,10,14,16,21H,6-9,11H2,1-2H3/t14-,16+,19-/m1/s1.
What are the key properties of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone has a molecular weight of 329.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone is sourced from PubChem (CID 118789393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).