[2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C23H24ClIN4O2 — CID 67553132

About [2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

[2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 67553132) has the molecular formula C23H24ClIN4O2 and a molecular weight of 550.83 g/mol. Its IUPAC name is [2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 67553132
• Molecular Formula: C23H24ClIN4O2
• Molecular Weight: 550.83 g/mol
• Exact Mass: 550.06
• IUPAC Name: [2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
• SMILES: C=C(NCc1nc2ccc(I)cc2[nH]1)c1ccc(C(=O)N2CCC[C@H]2COC)c(Cl)c1
• InChI: InChI=1S/C23H24ClIN4O2/c1-14(26-12-22-27-20-8-6-16(25)11-21(20)28-22)15-5-7-18(19(24)10-15)23(30)29-9-3-4-17(29)13-31-2/h5-8,10-11,17,26H,1,3-4,9,12-13H2,2H3,(H,27,28)/t17-/m0/s1
• InChIKey: GYJFHTYJWJECSY-KRWDZBQOSA-N
• XLogP: 4.83
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.83
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 67553132) is [2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is C=C(NCc1nc2ccc(I)cc2[nH]1)c1ccc(C(=O)N2CCC[C@H]2COC)c(Cl)c1.

What is the InChIKey of [2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?

The InChIKey is GYJFHTYJWJECSY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24ClIN4O2/c1-14(26-12-22-27-20-8-6-16(25)11-21(20)28-22)15-5-7-18(19(24)10-15)23(30)29-9-3-4-17(29)13-31-2/h5-8,10-11,17,26H,1,3-4,9,12-13H2,2H3,(H,27,28)/t17-/m0/s1.

What are the key properties of [2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?

[2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 550.83 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67553132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).