4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one

C21H22BrN3O — CID 75404741

IUPAC4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCc1nc2ccccc2[nH]1)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C21H22BrN3O/c22-16-7-3-6-15(14-16)19-10-5-13-25(19)21(26)12-4-11-20-23-17-8-1-2-9-18(17)24-20/h1-3,6-9,14,19H,4-5,10-13H2,(H,23,24)
InChIKeyRRJJPTKTVOSNFJ-UHFFFAOYSA-N
MW412.33 g/mol
LogP5.01
Rot. Bonds5

About 4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one

4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 75404741) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one
PubChem CID75404741
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCc1nc2ccccc2[nH]1)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C21H22BrN3O/c22-16-7-3-6-15(14-16)19-10-5-13-25(19)21(26)12-4-11-20-23-17-8-1-2-9-18(17)24-20/h1-3,6-9,14,19H,4-5,10-13H2,(H,23,24)
InChIKeyRRJJPTKTVOSNFJ-UHFFFAOYSA-N
XLogP5.01
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
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3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
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N-[6-[2-(3-bromophenyl)pyrrolidin-1-yl]-6-oxohexyl]acetamide
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3-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
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1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
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3-(1H-benzimidazol-2-yl)-1-[(2S)-2-pyridin-2-ylpiperidin-1-yl]propan-1-one
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N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 52500706
3-(1H-benzimidazol-2-yl)-1-[(2R)-2-(6-methylpyrazin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 125018164
1-[4-(1H-benzimidazol-2-yl)butanoyl]piperidine-3-carboxylic acid
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1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one (CID 75404741) is 4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one is O=C(CCCc1nc2ccccc2[nH]1)N1CCCC1c1cccc(Br)c1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is RRJJPTKTVOSNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O/c22-16-7-3-6-15(14-16)19-10-5-13-25(19)21(26)12-4-11-20-23-17-8-1-2-9-18(17)24-20/h1-3,6-9,14,19H,4-5,10-13H2,(H,23,24).
What are the key properties of 4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one?
4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 412.33 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 75404741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).