ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate

C25H26N2O4 — CID 4254783

IUPACethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate
SMILESCCOC(=O)c1cc(-n2c(-c3ccccc3)cc3c2CC(C)(C)CC3=NO)ccc1O
InChIInChI=1S/C25H26N2O4/c1-4-31-24(29)19-12-17(10-11-23(19)28)27-21(16-8-6-5-7-9-16)13-18-20(26-30)14-25(2,3)15-22(18)27/h5-13,28,30H,4,14-15H2,1-3H3
InChIKeyAERHYXPCJFPYBL-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.18
Rot. Bonds4

About ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate

ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate (PubChem CID 4254783) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate
PubChem CID4254783
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Nameethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate
SMILESCCOC(=O)c1cc(-n2c(-c3ccccc3)cc3c2CC(C)(C)CC3=NO)ccc1O
InChIInChI=1S/C25H26N2O4/c1-4-31-24(29)19-12-17(10-11-23(19)28)27-21(16-8-6-5-7-9-16)13-18-20(26-30)14-25(2,3)15-22(18)27/h5-13,28,30H,4,14-15H2,1-3H3
InChIKeyAERHYXPCJFPYBL-UHFFFAOYSA-N
XLogP5.18
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate?
The IUPAC name of ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate (CID 4254783) is ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate.
What is the SMILES notation for ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate?
The canonical SMILES for ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate is CCOC(=O)c1cc(-n2c(-c3ccccc3)cc3c2CC(C)(C)CC3=NO)ccc1O.
What is the InChIKey of ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate?
The InChIKey is AERHYXPCJFPYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-4-31-24(29)19-12-17(10-11-23(19)28)27-21(16-8-6-5-7-9-16)13-18-20(26-30)14-25(2,3)15-22(18)27/h5-13,28,30H,4,14-15H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate?
ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate has a molecular weight of 418.49 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate is sourced from PubChem (CID 4254783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).