2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid

C15H9BrN2O6 — CID 136992655

IUPAC2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid
SMILESO=C1Nc2ccc(Br)cc2/C1=N\c1c(C(=O)O)cc(O)c(O)c1O
InChIInChI=1S/C15H9BrN2O6/c16-5-1-2-8-6(3-5)11(14(22)17-8)18-10-7(15(23)24)4-9(19)12(20)13(10)21/h1-4,19-21H,(H,23,24)(H,17,18,22)
InChIKeyXZHRFFOGUKGQGZ-UHFFFAOYSA-N
MW393.15 g/mol
LogP2.34
Rot. Bonds2

About 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid

2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid (PubChem CID 136992655) has the molecular formula C15H9BrN2O6 and a molecular weight of 393.15 g/mol. Its IUPAC name is 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid
PubChem CID136992655
Molecular FormulaC15H9BrN2O6
Molecular Weight393.15 g/mol
Exact Mass391.96
IUPAC Name2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid
SMILESO=C1Nc2ccc(Br)cc2/C1=N\c1c(C(=O)O)cc(O)c(O)c1O
InChIInChI=1S/C15H9BrN2O6/c16-5-1-2-8-6(3-5)11(14(22)17-8)18-10-7(15(23)24)4-9(19)12(20)13(10)21/h1-4,19-21H,(H,23,24)(H,17,18,22)
InChIKeyXZHRFFOGUKGQGZ-UHFFFAOYSA-N
XLogP2.34
TPSA139.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.15
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid?
The IUPAC name of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid (CID 136992655) is 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid?
The canonical SMILES for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid is O=C1Nc2ccc(Br)cc2/C1=N\c1c(C(=O)O)cc(O)c(O)c1O.
What is the InChIKey of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid?
The InChIKey is XZHRFFOGUKGQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O6/c16-5-1-2-8-6(3-5)11(14(22)17-8)18-10-7(15(23)24)4-9(19)12(20)13(10)21/h1-4,19-21H,(H,23,24)(H,17,18,22).
What are the key properties of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid?
2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid has a molecular weight of 393.15 g/mol, XLogP of 2.34, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 136992655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).