1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol

C19H17BrN4O2 — CID 136724370

IUPAC1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(OC)ccc3n2C)=C(O)CN1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN4O2/c1-23-15-8-7-13(26-2)9-14(15)22-19(23)17-16(25)10-24(18(17)21)12-5-3-11(20)4-6-12/h3-9,21,25H,10H2,1-2H3/b21-18-
InChIKeyIKAQBHXHEOSCMP-UZYVYHOESA-N
MW413.28 g/mol
LogP4.11
Rot. Bonds3

About 1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol

1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136724370) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
PubChem CID136724370
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(OC)ccc3n2C)=C(O)CN1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN4O2/c1-23-15-8-7-13(26-2)9-14(15)22-19(23)17-16(25)10-24(18(17)21)12-5-3-11(20)4-6-12/h3-9,21,25H,10H2,1-2H3/b21-18-
InChIKeyIKAQBHXHEOSCMP-UZYVYHOESA-N
XLogP4.11
TPSA74.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol (CID 136724370) is 1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3cc(OC)ccc3n2C)=C(O)CN1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is IKAQBHXHEOSCMP-UZYVYHOESA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-23-15-8-7-13(26-2)9-14(15)22-19(23)17-16(25)10-24(18(17)21)12-5-3-11(20)4-6-12/h3-9,21,25H,10H2,1-2H3/b21-18-.
What are the key properties of 1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol?
1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 413.28 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136724370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).