5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole

C13H16ClN3O — CID 118127345

IUPAC5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole
SMILESCO[C@@H]1CN[C@H](c2nc3c(C)c(Cl)ccc3[nH]2)C1
InChIInChI=1S/C13H16ClN3O/c1-7-9(14)3-4-10-12(7)17-13(16-10)11-5-8(18-2)6-15-11/h3-4,8,11,15H,5-6H2,1-2H3,(H,16,17)/t8-,11-/m0/s1
InChIKeyUIONWEYGQHJJBR-KWQFWETISA-N
MW265.74 g/mol
LogP2.57
Rot. Bonds2

About 5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole

5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole (PubChem CID 118127345) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole.

Molecular Properties

Compound Name5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole
PubChem CID118127345
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole
SMILESCO[C@@H]1CN[C@H](c2nc3c(C)c(Cl)ccc3[nH]2)C1
InChIInChI=1S/C13H16ClN3O/c1-7-9(14)3-4-10-12(7)17-13(16-10)11-5-8(18-2)6-15-11/h3-4,8,11,15H,5-6H2,1-2H3,(H,16,17)/t8-,11-/m0/s1
InChIKeyUIONWEYGQHJJBR-KWQFWETISA-N
XLogP2.57
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole?
The IUPAC name of 5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole (CID 118127345) is 5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole.
What is the SMILES notation for 5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole?
The canonical SMILES for 5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole is CO[C@@H]1CN[C@H](c2nc3c(C)c(Cl)ccc3[nH]2)C1.
What is the InChIKey of 5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole?
The InChIKey is UIONWEYGQHJJBR-KWQFWETISA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-7-9(14)3-4-10-12(7)17-13(16-10)11-5-8(18-2)6-15-11/h3-4,8,11,15H,5-6H2,1-2H3,(H,16,17)/t8-,11-/m0/s1.
What are the key properties of 5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole?
5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole has a molecular weight of 265.74 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1H-benzimidazole is sourced from PubChem (CID 118127345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).