3-{[2-(2-Adamantan-1-yl-ethyl)-5-o-tolyl-1H-pyrrole-3-carbonyl]-amino}-benzoic Acid

HCID 11664728
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Basic information

Standard SMILES
Cc1ccccc1-c1cc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey
PWLNOALQUDBGPV-UHFFFAOYSA-N
Molecular formula
C31H34N2O3
Average molar mass
482.6 g/mol

Names & identifiers

Preferred name
3-{[2-(2-Adamantan-1-yl-ethyl)-5-o-tolyl-1H-pyrrole-3-carbonyl]-amino}-benzoic Acid
IUPAC
3-[[2-[2-(1-adamantyl)ethyl]-5-(2-methylphenyl)-1H-pyrrole-3-carbonyl]amino]benzoic acid

Names & synonyms

CHEMBL371750SCHEMBL6163889PWLNOALQUDBGPV-UHFFFAOYSA-N3-{[2-(2-Adamantan-1-yl-ethyl)-5-o-tolyl-1H-pyrrole-3-carbonyl]-amino}-benzoic Acid

Database identifiers

PubChem CID
11664728
ChEMBL
CHEMBL371750

Properties

Computed structural properties

XLogP
7.2
Topological polar surface area
82.2 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
3
Rotatable bonds
7
Heavy atoms
36

Related reactions

1 records
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Linked notes

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