[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone

C28H26BrN3O — CID 123797615

IUPAC[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccccc4)cc3)nc3cccc(Br)c32)CCNC1
InChIInChI=1S/C28H26BrN3O/c29-23-7-4-8-24-25(23)32(18-28(15-16-30-17-28)26(33)21-11-12-21)27(31-24)22-13-9-20(10-14-22)19-5-2-1-3-6-19/h1-10,13-14,21,30H,11-12,15-18H2/t28-/m0/s1
InChIKeyJNUAFFJZARWOPB-NDEPHWFRSA-N
MW500.44 g/mol
LogP6.09
Rot. Bonds6

About [(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone

[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone (PubChem CID 123797615) has the molecular formula C28H26BrN3O and a molecular weight of 500.44 g/mol. Its IUPAC name is [(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone
PubChem CID123797615
Molecular FormulaC28H26BrN3O
Molecular Weight500.44 g/mol
Exact Mass499.13
IUPAC Name[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccccc4)cc3)nc3cccc(Br)c32)CCNC1
InChIInChI=1S/C28H26BrN3O/c29-23-7-4-8-24-25(23)32(18-28(15-16-30-17-28)26(33)21-11-12-21)27(31-24)22-13-9-20(10-14-22)19-5-2-1-3-6-19/h1-10,13-14,21,30H,11-12,15-18H2/t28-/m0/s1
InChIKeyJNUAFFJZARWOPB-NDEPHWFRSA-N
XLogP6.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone (CID 123797615) is [(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone is O=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccccc4)cc3)nc3cccc(Br)c32)CCNC1.
What is the InChIKey of [(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
The InChIKey is JNUAFFJZARWOPB-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H26BrN3O/c29-23-7-4-8-24-25(23)32(18-28(15-16-30-17-28)26(33)21-11-12-21)27(31-24)22-13-9-20(10-14-22)19-5-2-1-3-6-19/h1-10,13-14,21,30H,11-12,15-18H2/t28-/m0/s1.
What are the key properties of [(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone has a molecular weight of 500.44 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 123797615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).