[3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

C29H26BrN5O — CID 75954164

IUPAC[3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC(Cn2c(-c3ccc(-c4ccc5cn[nH]c5c4)cc3)nc3c(Br)cccc32)C1
InChIInChI=1S/C29H26BrN5O/c30-24-2-1-3-26-27(24)32-28(35(26)17-18-12-13-34(16-18)29(36)21-8-9-21)20-6-4-19(5-7-20)22-10-11-23-15-31-33-25(23)14-22/h1-7,10-11,14-15,18,21H,8-9,12-13,16-17H2,(H,31,33)
InChIKeyJPLPOLRULHYIIU-UHFFFAOYSA-N
MW540.47 g/mol
LogP6.27
Rot. Bonds5

About [3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

[3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 75954164) has the molecular formula C29H26BrN5O and a molecular weight of 540.47 g/mol. Its IUPAC name is [3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID75954164
Molecular FormulaC29H26BrN5O
Molecular Weight540.47 g/mol
Exact Mass539.13
IUPAC Name[3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC(Cn2c(-c3ccc(-c4ccc5cn[nH]c5c4)cc3)nc3c(Br)cccc32)C1
InChIInChI=1S/C29H26BrN5O/c30-24-2-1-3-26-27(24)32-28(35(26)17-18-12-13-34(16-18)29(36)21-8-9-21)20-6-4-19(5-7-20)22-10-11-23-15-31-33-25(23)14-22/h1-7,10-11,14-15,18,21H,8-9,12-13,16-17H2,(H,31,33)
InChIKeyJPLPOLRULHYIIU-UHFFFAOYSA-N
XLogP6.27
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-6-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 53232522
[(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 159698826
[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147531
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66581765
3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde
CID 123755432
cyclopropyl-[(3S)-3-[[4-methyl-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66580226
cyclopropyl-[3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 77147528
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
1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile
CID 77147651
[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579663
cyclopropyl-[(3R)-3-[[4-methoxy-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579942

Frequently Asked Questions

What is the IUPAC name of [3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 75954164) is [3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCC(Cn2c(-c3ccc(-c4ccc5cn[nH]c5c4)cc3)nc3c(Br)cccc32)C1.
What is the InChIKey of [3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is JPLPOLRULHYIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN5O/c30-24-2-1-3-26-27(24)32-28(35(26)17-18-12-13-34(16-18)29(36)21-8-9-21)20-6-4-19(5-7-20)22-10-11-23-15-31-33-25(23)14-22/h1-7,10-11,14-15,18,21H,8-9,12-13,16-17H2,(H,31,33).
What are the key properties of [3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 540.47 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 75954164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).