1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone

C19H17Br2N3O2 — CID 42046285

IUPAC1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone
SMILESO=C(COc1ccc(Br)cc1Br)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C19H17Br2N3O2/c20-12-7-8-17(13(21)10-12)26-11-18(25)24-9-3-6-16(24)19-22-14-4-1-2-5-15(14)23-19/h1-2,4-5,7-8,10,16H,3,6,9,11H2,(H,22,23)/t16-/m0/s1
InChIKeyKLNWLSUZFZAHDJ-INIZCTEOSA-N
MW479.17 g/mol
LogP4.83
Rot. Bonds4

About 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone

1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone (PubChem CID 42046285) has the molecular formula C19H17Br2N3O2 and a molecular weight of 479.17 g/mol. Its IUPAC name is 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone
PubChem CID42046285
Molecular FormulaC19H17Br2N3O2
Molecular Weight479.17 g/mol
Exact Mass476.97
IUPAC Name1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone
SMILESO=C(COc1ccc(Br)cc1Br)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C19H17Br2N3O2/c20-12-7-8-17(13(21)10-12)26-11-18(25)24-9-3-6-16(24)19-22-14-4-1-2-5-15(14)23-19/h1-2,4-5,7-8,10,16H,3,6,9,11H2,(H,22,23)/t16-/m0/s1
InChIKeyKLNWLSUZFZAHDJ-INIZCTEOSA-N
XLogP4.83
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.17
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 25405008
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 41015451
2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
CID 41293959
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)ethanone
CID 25405327
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 25389944
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 55640322
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 51269977
2-(2,4-dibromophenoxy)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 26700361
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 92512790
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 134061764

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone?
The IUPAC name of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone (CID 42046285) is 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone is O=C(COc1ccc(Br)cc1Br)N1CCC[C@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone?
The InChIKey is KLNWLSUZFZAHDJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17Br2N3O2/c20-12-7-8-17(13(21)10-12)26-11-18(25)24-9-3-6-16(24)19-22-14-4-1-2-5-15(14)23-19/h1-2,4-5,7-8,10,16H,3,6,9,11H2,(H,22,23)/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone?
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone has a molecular weight of 479.17 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dibromophenoxy)ethanone is sourced from PubChem (CID 42046285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).