3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid

C19H15Cl2N3O4 — CID 163399290

IUPAC3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=O)n([C@H]3CCN(C(=O)c4ccc(Cl)cc4Cl)C3)c2c1
InChIInChI=1S/C19H15Cl2N3O4/c20-11-2-3-13(14(21)8-11)17(25)23-6-5-12(9-23)24-16-7-10(18(26)27)1-4-15(16)22-19(24)28/h1-4,7-8,12H,5-6,9H2,(H,22,28)(H,26,27)/t12-/m0/s1
InChIKeyQCEBUEAMAHTKDX-LBPRGKRZSA-N
MW420.25 g/mol
LogP3.42
Rot. Bonds3

About 3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid

3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid (PubChem CID 163399290) has the molecular formula C19H15Cl2N3O4 and a molecular weight of 420.25 g/mol. Its IUPAC name is 3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid
PubChem CID163399290
Molecular FormulaC19H15Cl2N3O4
Molecular Weight420.25 g/mol
Exact Mass419.04
IUPAC Name3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=O)n([C@H]3CCN(C(=O)c4ccc(Cl)cc4Cl)C3)c2c1
InChIInChI=1S/C19H15Cl2N3O4/c20-11-2-3-13(14(21)8-11)17(25)23-6-5-12(9-23)24-16-7-10(18(26)27)1-4-15(16)22-19(24)28/h1-4,7-8,12H,5-6,9H2,(H,22,28)(H,26,27)/t12-/m0/s1
InChIKeyQCEBUEAMAHTKDX-LBPRGKRZSA-N
XLogP3.42
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 27184460
6-chloro-3-[1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 44589500
3-(4-chlorophenyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82783701
3-[1-[1-(4-chlorobenzoyl)piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 142654855
6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
CID 53470056
(2,4-dichlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348194
6-chloro-3-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968093
3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 60575467
6-chloro-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968064
3-(5-chloro-2-methylphenyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82770175
1-(2,4-dichlorobenzoyl)piperidin-4-one
CID 24690626
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(2,4-dichlorophenyl)methanone
CID 121190560

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid (CID 163399290) is 3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2[nH]c(=O)n([C@H]3CCN(C(=O)c4ccc(Cl)cc4Cl)C3)c2c1.
What is the InChIKey of 3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The InChIKey is QCEBUEAMAHTKDX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15Cl2N3O4/c20-11-2-3-13(14(21)8-11)17(25)23-6-5-12(9-23)24-16-7-10(18(26)27)1-4-15(16)22-19(24)28/h1-4,7-8,12H,5-6,9H2,(H,22,28)(H,26,27)/t12-/m0/s1.
What are the key properties of 3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid has a molecular weight of 420.25 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163399290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).