[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

C30H26BrN3O2 — CID 66579551

IUPAC[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3ccc(Br)cc32)C1
InChIInChI=1S/C30H26BrN3O2/c31-25-8-9-26-27(16-25)34(18-19-11-13-33(17-19)30(35)22-5-6-22)29(32-26)21-3-1-20(2-4-21)23-7-10-28-24(15-23)12-14-36-28/h1-4,7-10,12,14-16,19,22H,5-6,11,13,17-18H2/t19-/m1/s1
InChIKeyFYKOPPDQERRMOY-LJQANCHMSA-N
MW540.46 g/mol
LogP7.14
Rot. Bonds5

About [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 66579551) has the molecular formula C30H26BrN3O2 and a molecular weight of 540.46 g/mol. Its IUPAC name is [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID66579551
Molecular FormulaC30H26BrN3O2
Molecular Weight540.46 g/mol
Exact Mass539.12
IUPAC Name[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3ccc(Br)cc32)C1
InChIInChI=1S/C30H26BrN3O2/c31-25-8-9-26-27(16-25)34(18-19-11-13-33(17-19)30(35)22-5-6-22)29(32-26)21-3-1-20(2-4-21)23-7-10-28-24(15-23)12-14-36-28/h1-4,7-10,12,14-16,19,22H,5-6,11,13,17-18H2/t19-/m1/s1
InChIKeyFYKOPPDQERRMOY-LJQANCHMSA-N
XLogP7.14
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-[[6-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579994
[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147673
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-5-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66580204
5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 56941348
[3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 75983899
[(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 89183393
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N-methylbenzimidazole-4-carboxamide
CID 77148301
cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579825
[(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579603
3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56940910
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid
CID 66579520
[(3R)-3-[[2-(4-bromophenyl)-6-methylimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 123440872

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 66579551) is [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3ccc(Br)cc32)C1.
What is the InChIKey of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is FYKOPPDQERRMOY-LJQANCHMSA-N. The full InChI is InChI=1S/C30H26BrN3O2/c31-25-8-9-26-27(16-25)34(18-19-11-13-33(17-19)30(35)22-5-6-22)29(32-26)21-3-1-20(2-4-21)23-7-10-28-24(15-23)12-14-36-28/h1-4,7-10,12,14-16,19,22H,5-6,11,13,17-18H2/t19-/m1/s1.
What are the key properties of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 540.46 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 66579551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).