[5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol

C25H21BrN2O — CID 164679762

IUPAC[5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
SMILESC#Cc1ccc(C(c2ccc(Br)[nH]2)c2ccc(C(O)c3ccc(C)cc3)[nH]2)cc1
InChIInChI=1S/C25H21BrN2O/c1-3-17-6-10-18(11-7-17)24(21-14-15-23(26)28-21)20-12-13-22(27-20)25(29)19-8-4-16(2)5-9-19/h1,4-15,24-25,27-29H,2H3
InChIKeyFOEHLTMCGNVGPB-UHFFFAOYSA-N
MW445.36 g/mol
LogP5.66
Rot. Bonds5

About [5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol

[5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol (PubChem CID 164679762) has the molecular formula C25H21BrN2O and a molecular weight of 445.36 g/mol. Its IUPAC name is [5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol.

Molecular Properties

Compound Name[5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
PubChem CID164679762
Molecular FormulaC25H21BrN2O
Molecular Weight445.36 g/mol
Exact Mass444.08
IUPAC Name[5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol
SMILESC#Cc1ccc(C(c2ccc(Br)[nH]2)c2ccc(C(O)c3ccc(C)cc3)[nH]2)cc1
InChIInChI=1S/C25H21BrN2O/c1-3-17-6-10-18(11-7-17)24(21-14-15-23(26)28-21)20-12-13-22(27-20)25(29)19-8-4-16(2)5-9-19/h1,4-15,24-25,27-29H,2H3
InChIKeyFOEHLTMCGNVGPB-UHFFFAOYSA-N
XLogP5.66
TPSA51.81 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?
The IUPAC name of [5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol (CID 164679762) is [5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol.
What is the SMILES notation for [5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?
The canonical SMILES for [5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol is C#Cc1ccc(C(c2ccc(Br)[nH]2)c2ccc(C(O)c3ccc(C)cc3)[nH]2)cc1.
What is the InChIKey of [5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?
The InChIKey is FOEHLTMCGNVGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O/c1-3-17-6-10-18(11-7-17)24(21-14-15-23(26)28-21)20-12-13-22(27-20)25(29)19-8-4-16(2)5-9-19/h1,4-15,24-25,27-29H,2H3.
What are the key properties of [5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol?
[5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol has a molecular weight of 445.36 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-bromo-1H-pyrrol-2-yl)-(4-ethynylphenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanol is sourced from PubChem (CID 164679762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).