3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid

HCID 72552756

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(NC(Cc1ccccc1)C(O)C(=O)O)c1cc2cc(Cl)ncc2[nH]1
InChIKey: WUEABZFHARCYMK-UHFFFAOYSA-N
Molecular formula: C18H16ClN3O4
Average molar mass: 373.8 g/mol

Names & identifiers

Preferred name: 3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
IUPAC: 3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid

Names & synonyms

SCHEMBL2107073

Database identifiers

PubChem CID: 72552756

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 115 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 26
Formal charge: 0
Complexity: 515

Related reactions

7 records

New reaction record

HRID 117818As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 181647As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 308508As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 813239As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 1120430As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 2123935As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

HRID 2131838As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

Loading…