3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol

C12H9BrN4O — CID 135697873

IUPAC3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol
SMILESOc1[nH]c2ccccc2c1/C=N/c1[nH]ncc1Br
InChIInChI=1S/C12H9BrN4O/c13-9-6-15-17-11(9)14-5-8-7-3-1-2-4-10(7)16-12(8)18/h1-6,16,18H,(H,15,17)/b14-5+
InChIKeyCOELQKSDKCVSEH-LHHJGKSTSA-N
MW305.14 g/mol
LogP3.11
Rot. Bonds2

About 3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol

3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol (PubChem CID 135697873) has the molecular formula C12H9BrN4O and a molecular weight of 305.14 g/mol. Its IUPAC name is 3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol
PubChem CID135697873
Molecular FormulaC12H9BrN4O
Molecular Weight305.14 g/mol
Exact Mass304.00
IUPAC Name3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol
SMILESOc1[nH]c2ccccc2c1/C=N/c1[nH]ncc1Br
InChIInChI=1S/C12H9BrN4O/c13-9-6-15-17-11(9)14-5-8-7-3-1-2-4-10(7)16-12(8)18/h1-6,16,18H,(H,15,17)/b14-5+
InChIKeyCOELQKSDKCVSEH-LHHJGKSTSA-N
XLogP3.11
TPSA77.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-hydroxyphenyl)iminomethyl]-1H-indol-2-ol
CID 135433426
3-[(4-bromo-2-fluorophenyl)iminomethyl]-1H-indol-2-ol
CID 4195029
3-(2-hydroxyethyliminomethyl)-1H-indol-2-ol
CID 2034851
5-bromo-3-[(2-bromophenyl)iminomethyl]-1H-indol-2-ol
CID 137006340
3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-1H-indol-2-ol
CID 135605056
1-[3-[(2-hydroxy-1H-indol-3-yl)methylideneamino]phenyl]ethanone
CID 3587554
3-[(2-chloro-4,6-dimethylphenyl)iminomethyl]-1H-indol-2-ol
CID 136995976
3-(cyclooctyliminomethyl)-1H-indol-2-ol
CID 2256129
3-[3-(phenyliminomethyl)-1H-indol-2-yl]-1H-indol-2-ol
CID 168852579
3-[(2-fluorophenyl)methyliminomethyl]-1H-indol-2-ol
CID 136995957
3-[(2-methylphenyl)methyliminomethyl]-1H-indol-2-ol
CID 136995955
3-(indazol-3-ylidenemethyl)-1H-indol-2-ol
CID 136610660

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol?
The IUPAC name of 3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol (CID 135697873) is 3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for 3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol?
The canonical SMILES for 3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol is Oc1[nH]c2ccccc2c1/C=N/c1[nH]ncc1Br.
What is the InChIKey of 3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol?
The InChIKey is COELQKSDKCVSEH-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H9BrN4O/c13-9-6-15-17-11(9)14-5-8-7-3-1-2-4-10(7)16-12(8)18/h1-6,16,18H,(H,15,17)/b14-5+.
What are the key properties of 3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol?
3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol has a molecular weight of 305.14 g/mol, XLogP of 3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-bromo-1H-pyrazol-5-yl)iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 135697873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).