(2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile

C23H17N5O — CID 153430309

About (2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile

(2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile (PubChem CID 153430309) has the molecular formula C23H17N5O and a molecular weight of 379.42 g/mol. Its IUPAC name is (2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: (2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile
• PubChem CID: 153430309
• Molecular Formula: C23H17N5O
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.14
• IUPAC Name: (2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c2c(c1)N(c1c(C)ccc3c1oc1ncccc13)[C@@H](C)N2C
• InChI: InChI=1S/C23H17N5O/c1-13-7-8-17-18-6-5-9-26-23(18)29-22(17)20(13)28-14(2)27(4)21-15(12-24)10-16(25-3)11-19(21)28/h5-11,14H,1-2,4H3/t14-/m0/s1
• InChIKey: HTHOWFRASZEORU-AWEZNQCLSA-N
• XLogP: 5.65
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile?

The IUPAC name of (2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile (CID 153430309) is (2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile.

What is the SMILES notation for (2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile?

The canonical SMILES for (2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile is [C-]#[N+]c1cc(C#N)c2c(c1)N(c1c(C)ccc3c1oc1ncccc13)[C@@H](C)N2C.

What is the InChIKey of (2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile?

The InChIKey is HTHOWFRASZEORU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H17N5O/c1-13-7-8-17-18-6-5-9-26-23(18)29-22(17)20(13)28-14(2)27(4)21-15(12-24)10-16(25-3)11-19(21)28/h5-11,14H,1-2,4H3/t14-/m0/s1.

What are the key properties of (2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile?

(2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile has a molecular weight of 379.42 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 153430309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).