1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one

C16H17N3O — CID 141361252

IUPAC1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESC#Cc1ccc2nc([C@@H]3CCCN3C(=O)CC)[nH]c2c1
InChIInChI=1S/C16H17N3O/c1-3-11-7-8-12-13(10-11)18-16(17-12)14-6-5-9-19(14)15(20)4-2/h1,7-8,10,14H,4-6,9H2,2H3,(H,17,18)/t14-/m0/s1
InChIKeyPJNNJAVACNGMED-AWEZNQCLSA-N
MW267.33 g/mol
LogP2.62
Rot. Bonds2

About 1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one

1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 141361252) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID141361252
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESC#Cc1ccc2nc([C@@H]3CCCN3C(=O)CC)[nH]c2c1
InChIInChI=1S/C16H17N3O/c1-3-11-7-8-12-13(10-11)18-16(17-12)14-6-5-9-19(14)15(20)4-2/h1,7-8,10,14H,4-6,9H2,2H3,(H,17,18)/t14-/m0/s1
InChIKeyPJNNJAVACNGMED-AWEZNQCLSA-N
XLogP2.62
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone
CID 58348635
3-ethoxy-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 70753192
cyclopropyl-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 67531327
2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95871688
5-methyl-4-[2-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one
CID 91828476
2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95206662
[(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 67530261
tert-butyl 2-ethyl-5-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 91253473
methyl (3R)-4-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate
CID 58348518
3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane
CID 161235105
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 160567212

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 141361252) is 1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one is C#Cc1ccc2nc([C@@H]3CCCN3C(=O)CC)[nH]c2c1.
What is the InChIKey of 1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is PJNNJAVACNGMED-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N3O/c1-3-11-7-8-12-13(10-11)18-16(17-12)14-6-5-9-19(14)15(20)4-2/h1,7-8,10,14H,4-6,9H2,2H3,(H,17,18)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 267.33 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 141361252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).