1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile

C31H27N5O — CID 77147651

IUPAC1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(-c1ccc(-c3ccc4[nH]ccc4c3)cc1)n2CC1CCN(C(=O)C2CC2)C1
InChIInChI=1S/C31H27N5O/c32-17-26-2-1-3-28-29(26)34-30(36(28)19-20-13-15-35(18-20)31(37)23-8-9-23)22-6-4-21(5-7-22)24-10-11-27-25(16-24)12-14-33-27/h1-7,10-12,14,16,20,23,33H,8-9,13,15,18-19H2
InChIKeyNGNXYMGOSIANSY-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.98
Rot. Bonds5

About 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile

1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile (PubChem CID 77147651) has the molecular formula C31H27N5O and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile
PubChem CID77147651
Molecular FormulaC31H27N5O
Molecular Weight485.59 g/mol
Exact Mass485.22
IUPAC Name1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(-c1ccc(-c3ccc4[nH]ccc4c3)cc1)n2CC1CCN(C(=O)C2CC2)C1
InChIInChI=1S/C31H27N5O/c32-17-26-2-1-3-28-29(26)34-30(36(28)19-20-13-15-35(18-20)31(37)23-8-9-23)22-6-4-21(5-7-22)24-10-11-27-25(16-24)12-14-33-27/h1-7,10-12,14,16,20,23,33H,8-9,13,15,18-19H2
InChIKeyNGNXYMGOSIANSY-UHFFFAOYSA-N
XLogP5.98
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66581765
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 154598655
cyclopropyl-[(3R)-3-[[2-[4-(1H-indol-5-yl)phenyl]-6-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579534
cyclopropyl-[(3S)-3-[[3-[4-(1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56943806
cyclopropyl-[3-[[2-[4-(1H-indol-5-yl)phenyl]imidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944874
cyclopropyl-[(3S)-3-[[4-methyl-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66580226
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
[3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 75954164
[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147531
5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile
CID 77170381

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile (CID 77147651) is 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(-c1ccc(-c3ccc4[nH]ccc4c3)cc1)n2CC1CCN(C(=O)C2CC2)C1.
What is the InChIKey of 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile?
The InChIKey is NGNXYMGOSIANSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O/c32-17-26-2-1-3-28-29(26)34-30(36(28)19-20-13-15-35(18-20)31(37)23-8-9-23)22-6-4-21(5-7-22)24-10-11-27-25(16-24)12-14-33-27/h1-7,10-12,14,16,20,23,33H,8-9,13,15,18-19H2.
What are the key properties of 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile?
1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile has a molecular weight of 485.59 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 77147651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).