1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone

C22H23N3O3 — CID 72910691

About 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone

1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (PubChem CID 72910691) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
• PubChem CID: 72910691
• Molecular Formula: C22H23N3O3
• Molecular Weight: 377.44 g/mol
• Exact Mass: 377.17
• IUPAC Name: 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
• SMILES: Cc1nc2ccccc2n1CC(=O)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1
• InChI: InChI=1S/C22H23N3O3/c1-15-23-18-7-3-4-8-19(18)25(15)11-21(27)24-10-17-16-6-2-5-9-20(16)28-14-22(17,12-24)13-26/h2-9,17,26H,10-14H2,1H3/t17-,22-/m1/s1
• InChIKey: BAUFGMGVTDCNJG-VGOFRKELSA-N
• XLogP: 2.34
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.44
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?

The IUPAC name of 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (CID 72910691) is 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.

What is the SMILES notation for 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?

The canonical SMILES for 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is Cc1nc2ccccc2n1CC(=O)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1.

What is the InChIKey of 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?

The InChIKey is BAUFGMGVTDCNJG-VGOFRKELSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-23-18-7-3-4-8-19(18)25(15)11-21(27)24-10-17-16-6-2-5-9-20(16)28-14-22(17,12-24)13-26/h2-9,17,26H,10-14H2,1H3/t17-,22-/m1/s1.

What are the key properties of 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?

1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone has a molecular weight of 377.44 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 72910691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).