(E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid

C17H11BrN2O3 — CID 135536367

IUPAC(E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(/N=C2\C(=O)Nc3ccc(Br)cc32)c1
InChIInChI=1S/C17H11BrN2O3/c18-11-5-6-14-13(9-11)16(17(23)20-14)19-12-3-1-2-10(8-12)4-7-15(21)22/h1-9H,(H,21,22)(H,19,20,23)/b7-4+
InChIKeyIERVGRFNFGOQHU-QPJJXVBHSA-N
MW371.19 g/mol
LogP3.62
Rot. Bonds3

About (E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid

(E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid (PubChem CID 135536367) has the molecular formula C17H11BrN2O3 and a molecular weight of 371.19 g/mol. Its IUPAC name is (E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid
PubChem CID135536367
Molecular FormulaC17H11BrN2O3
Molecular Weight371.19 g/mol
Exact Mass370.00
IUPAC Name(E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(/N=C2\C(=O)Nc3ccc(Br)cc32)c1
InChIInChI=1S/C17H11BrN2O3/c18-11-5-6-14-13(9-11)16(17(23)20-14)19-12-3-1-2-10(8-12)4-7-15(21)22/h1-9H,(H,21,22)(H,19,20,23)/b7-4+
InChIKeyIERVGRFNFGOQHU-QPJJXVBHSA-N
XLogP3.62
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid (CID 135536367) is (E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(/N=C2\C(=O)Nc3ccc(Br)cc32)c1.
What is the InChIKey of (E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid?
The InChIKey is IERVGRFNFGOQHU-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H11BrN2O3/c18-11-5-6-14-13(9-11)16(17(23)20-14)19-12-3-1-2-10(8-12)4-7-15(21)22/h1-9H,(H,21,22)(H,19,20,23)/b7-4+.
What are the key properties of (E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid has a molecular weight of 371.19 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 135536367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).