(2S)-1-[(2S,3aS,7aS)-2-(7-methyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one

C26H35N3O — CID 122450867

About (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one

(2S)-1-[(2S,3aS,7aS)-2-(7-methyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 122450867) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one
• PubChem CID: 122450867
• Molecular Formula: C26H35N3O
• Molecular Weight: 405.59 g/mol
• Exact Mass: 405.28
• IUPAC Name: (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one
• SMILES: Cc1ccc2c(c1)CCc1[nH]c([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)[C@@H](C)C(C)C)nc1-2
• InChI: InChI=1S/C26H35N3O/c1-15(2)17(4)26(30)29-22-8-6-5-7-19(22)14-23(29)25-27-21-12-10-18-13-16(3)9-11-20(18)24(21)28-25/h9,11,13,15,17,19,22-23H,5-8,10,12,14H2,1-4H3,(H,27,28)/t17-,19-,22-,23-/m0/s1
• InChIKey: NZYBACFKYJKKEY-UJFGGOPNSA-N
• XLogP: 5.61
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one?

The IUPAC name of (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one (CID 122450867) is (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one.

What is the SMILES notation for (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one?

The canonical SMILES for (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one is Cc1ccc2c(c1)CCc1[nH]c([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)[C@@H](C)C(C)C)nc1-2.

What is the InChIKey of (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one?

The InChIKey is NZYBACFKYJKKEY-UJFGGOPNSA-N. The full InChI is InChI=1S/C26H35N3O/c1-15(2)17(4)26(30)29-22-8-6-5-7-19(22)14-23(29)25-27-21-12-10-18-13-16(3)9-11-20(18)24(21)28-25/h9,11,13,15,17,19,22-23H,5-8,10,12,14H2,1-4H3,(H,27,28)/t17-,19-,22-,23-/m0/s1.

What are the key properties of (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one?

(2S)-1-[(2S,3aS,7aS)-2-(7-methyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 405.59 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,3aS,7aS)-2-(7-methyl-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 122450867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).