3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride

C22H22BrClN4O2 — CID 135779824

IUPAC3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride
SMILESOc1[nH]c2ccccc2c1C1=Nc2ccc(Br)cc2/C1=N\OCC[NH+]1CCCC1.[Cl-]
InChIInChI=1S/C22H21BrN4O2.ClH/c23-14-7-8-18-16(13-14)20(26-29-12-11-27-9-3-4-10-27)21(24-18)19-15-5-1-2-6-17(15)25-22(19)28;/h1-2,5-8,13,25,28H,3-4,9-12H2;1H/b26-20+;
InChIKeyCZOKUECURUIYLE-ZFUDNRMFSA-N
MW489.80 g/mol
LogP0.17
Rot. Bonds5

About 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride

3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride (PubChem CID 135779824) has the molecular formula C22H22BrClN4O2 and a molecular weight of 489.80 g/mol. Its IUPAC name is 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride.

Molecular Properties

Compound Name3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride
PubChem CID135779824
Molecular FormulaC22H22BrClN4O2
Molecular Weight489.80 g/mol
Exact Mass488.06
IUPAC Name3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride
SMILESOc1[nH]c2ccccc2c1C1=Nc2ccc(Br)cc2/C1=N\OCC[NH+]1CCCC1.[Cl-]
InChIInChI=1S/C22H21BrN4O2.ClH/c23-14-7-8-18-16(13-14)20(26-29-12-11-27-9-3-4-10-27)21(24-18)19-15-5-1-2-6-17(15)25-22(19)28;/h1-2,5-8,13,25,28H,3-4,9-12H2;1H/b26-20+;
InChIKeyCZOKUECURUIYLE-ZFUDNRMFSA-N
XLogP0.17
TPSA74.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.80
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride?
The IUPAC name of 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride (CID 135779824) is 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride.
What is the SMILES notation for 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride?
The canonical SMILES for 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride is Oc1[nH]c2ccccc2c1C1=Nc2ccc(Br)cc2/C1=N\OCC[NH+]1CCCC1.[Cl-].
What is the InChIKey of 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride?
The InChIKey is CZOKUECURUIYLE-ZFUDNRMFSA-N. The full InChI is InChI=1S/C22H21BrN4O2.ClH/c23-14-7-8-18-16(13-14)20(26-29-12-11-27-9-3-4-10-27)21(24-18)19-15-5-1-2-6-17(15)25-22(19)28;/h1-2,5-8,13,25,28H,3-4,9-12H2;1H/b26-20+;.
What are the key properties of 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride?
3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride has a molecular weight of 489.80 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol chloride is sourced from PubChem (CID 135779824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).