1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

C21H22ClN3O2 — CID 119903896

IUPAC1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCC(C(=O)O)C1
InChIInChI=1S/C21H22ClN3O2/c1-14(24-10-9-16(13-24)21(26)27)20-23-18-11-17(22)7-8-19(18)25(20)12-15-5-3-2-4-6-15/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,26,27)
InChIKeyKAEZDMUSINUPLO-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.21
Rot. Bonds5

About 1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 119903896) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID119903896
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCC(C(=O)O)C1
InChIInChI=1S/C21H22ClN3O2/c1-14(24-10-9-16(13-24)21(26)27)20-23-18-11-17(22)7-8-19(18)25(20)12-15-5-3-2-4-6-15/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,26,27)
InChIKeyKAEZDMUSINUPLO-UHFFFAOYSA-N
XLogP4.21
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 119903896) is 1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CC(c1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KAEZDMUSINUPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14(24-10-9-16(13-24)21(26)27)20-23-18-11-17(22)7-8-19(18)25(20)12-15-5-3-2-4-6-15/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,26,27).
What are the key properties of 1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 383.88 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119903896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).