6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol

C17H12BrN3O2 — CID 135434956

IUPAC6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol
SMILESCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21
InChIInChI=1S/C17H12BrN3O2/c1-23-21-15-11-4-2-3-5-12(11)19-16(15)14-10-7-6-9(18)8-13(10)20-17(14)22/h2-8,20,22H,1H3/b21-15+
InChIKeyJVANOWKQUPBUPU-RCCKNPSSSA-N
MW370.21 g/mol
LogP4.12
Rot. Bonds2

About 6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol

6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol (PubChem CID 135434956) has the molecular formula C17H12BrN3O2 and a molecular weight of 370.21 g/mol. Its IUPAC name is 6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol
PubChem CID135434956
Molecular FormulaC17H12BrN3O2
Molecular Weight370.21 g/mol
Exact Mass369.01
IUPAC Name6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol
SMILESCO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21
InChIInChI=1S/C17H12BrN3O2/c1-23-21-15-11-4-2-3-5-12(11)19-16(15)14-10-7-6-9(18)8-13(10)20-17(14)22/h2-8,20,22H,1H3/b21-15+
InChIKeyJVANOWKQUPBUPU-RCCKNPSSSA-N
XLogP4.12
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol?
The IUPAC name of 6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol (CID 135434956) is 6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol is CO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21.
What is the InChIKey of 6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol?
The InChIKey is JVANOWKQUPBUPU-RCCKNPSSSA-N. The full InChI is InChI=1S/C17H12BrN3O2/c1-23-21-15-11-4-2-3-5-12(11)19-16(15)14-10-7-6-9(18)8-13(10)20-17(14)22/h2-8,20,22H,1H3/b21-15+.
What are the key properties of 6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol?
6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol has a molecular weight of 370.21 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3E)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 135434956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).