[(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

C30H27BrN4O — CID 159698826

IUPAC[(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5c(c4)C=NC5)cc3)nc3c(Br)cccc32)C1
InChIInChI=1S/C30H27BrN4O/c31-26-2-1-3-27-28(26)33-29(35(27)18-19-12-13-34(17-19)30(36)22-8-9-22)21-6-4-20(5-7-21)23-10-11-24-15-32-16-25(24)14-23/h1-7,10-11,14,16,19,22H,8-9,12-13,15,17-18H2/t19-/m1/s1
InChIKeyMXIXUBQMIMCGEV-LJQANCHMSA-N
MW539.48 g/mol
LogP6.32
Rot. Bonds5

About [(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

[(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 159698826) has the molecular formula C30H27BrN4O and a molecular weight of 539.48 g/mol. Its IUPAC name is [(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID159698826
Molecular FormulaC30H27BrN4O
Molecular Weight539.48 g/mol
Exact Mass538.14
IUPAC Name[(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5c(c4)C=NC5)cc3)nc3c(Br)cccc32)C1
InChIInChI=1S/C30H27BrN4O/c31-26-2-1-3-27-28(26)33-29(35(27)18-19-12-13-34(17-19)30(36)22-8-9-22)21-6-4-20(5-7-21)23-10-11-24-15-32-16-25(24)14-23/h1-7,10-11,14,16,19,22H,8-9,12-13,15,17-18H2/t19-/m1/s1
InChIKeyMXIXUBQMIMCGEV-LJQANCHMSA-N
XLogP6.32
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 75954164
cyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 159038710
cyclopropyl-[(3S)-3-[[4-methyl-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66580226
1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile
CID 152993687
cyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 161234184
cyclopropyl-[(3R)-3-[[4-methoxy-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579942
[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579663
[(3R)-3-[[6-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579994
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66581765
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579862
cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579861
[(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579603

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 159698826) is [(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5c(c4)C=NC5)cc3)nc3c(Br)cccc32)C1.
What is the InChIKey of [(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is MXIXUBQMIMCGEV-LJQANCHMSA-N. The full InChI is InChI=1S/C30H27BrN4O/c31-26-2-1-3-27-28(26)33-29(35(27)18-19-12-13-34(17-19)30(36)22-8-9-22)21-6-4-20(5-7-21)23-10-11-24-15-32-16-25(24)14-23/h1-7,10-11,14,16,19,22H,8-9,12-13,15,17-18H2/t19-/m1/s1.
What are the key properties of [(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 539.48 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 159698826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).