(2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol

C17H13BrN4O2 — CID 136702730

IUPAC(2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)[C@@H](Br)N1c1cccc(O)c1
InChIInChI=1S/C17H13BrN4O2/c18-15-14(24)13(17-20-11-6-1-2-7-12(11)21-17)16(19)22(15)9-4-3-5-10(23)8-9/h1-8,15,19,23-24H,(H,20,21)/b19-16-/t15-/m0/s1
InChIKeySCNBBMONTRWIDD-ZMEGLIOTSA-N
MW385.22 g/mol
LogP3.76
Rot. Bonds2

About (2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol

(2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 136702730) has the molecular formula C17H13BrN4O2 and a molecular weight of 385.22 g/mol. Its IUPAC name is (2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name(2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
PubChem CID136702730
Molecular FormulaC17H13BrN4O2
Molecular Weight385.22 g/mol
Exact Mass384.02
IUPAC Name(2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)[C@@H](Br)N1c1cccc(O)c1
InChIInChI=1S/C17H13BrN4O2/c18-15-14(24)13(17-20-11-6-1-2-7-12(11)21-17)16(19)22(15)9-4-3-5-10(23)8-9/h1-8,15,19,23-24H,(H,20,21)/b19-16-/t15-/m0/s1
InChIKeySCNBBMONTRWIDD-ZMEGLIOTSA-N
XLogP3.76
TPSA96.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(1H-benzimidazol-2-yl)-5-imino-1-(4-methylphenyl)-2-phenyl-2H-pyrrol-3-ol
CID 135723788
2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136608753
4-(1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398824
4-(1H-benzimidazol-2-yl)-1-(4-chloro-2-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135584855
4-(1H-benzimidazol-2-yl)-5-imino-1-(2-phenylethyl)-2H-pyrrol-3-ol
CID 135491329
4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol
CID 135493443
4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 137128401
4-(1H-benzimidazol-2-yl)-5-imino-1-(1H-pyrazol-4-yl)-2H-pyrrol-3-ol
CID 136608725
4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol
CID 135897623
4-(1H-benzimidazol-2-yl)-1-[(2R)-butan-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135777981
2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid
CID 135533998
N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide
CID 135437503

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of (2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol (CID 136702730) is (2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for (2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for (2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)[C@@H](Br)N1c1cccc(O)c1.
What is the InChIKey of (2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is SCNBBMONTRWIDD-ZMEGLIOTSA-N. The full InChI is InChI=1S/C17H13BrN4O2/c18-15-14(24)13(17-20-11-6-1-2-7-12(11)21-17)16(19)22(15)9-4-3-5-10(23)8-9/h1-8,15,19,23-24H,(H,20,21)/b19-16-/t15-/m0/s1.
What are the key properties of (2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol?
(2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 385.22 g/mol, XLogP of 3.76, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136702730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).