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

C22H21BrN4O2 — CID 137061581

IUPAC5-bromo-3-[3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2C1=NOCCN1CCCC1
InChIInChI=1S/C22H21BrN4O2/c23-14-7-8-18-16(13-14)19(22(28)25-18)21-20(15-5-1-2-6-17(15)24-21)26-29-12-11-27-9-3-4-10-27/h1-2,5-8,13,25,28H,3-4,9-12H2
InChIKeyXTKXEMRJRWIQHU-UHFFFAOYSA-N
MW453.34 g/mol
LogP4.59
Rot. Bonds5

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

5-bromo-3-[3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (PubChem CID 137061581) has the molecular formula C22H21BrN4O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is 5-bromo-3-[3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
PubChem CID137061581
Molecular FormulaC22H21BrN4O2
Molecular Weight453.34 g/mol
Exact Mass452.08
IUPAC Name5-bromo-3-[3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2C1=NOCCN1CCCC1
InChIInChI=1S/C22H21BrN4O2/c23-14-7-8-18-16(13-14)19(22(28)25-18)21-20(15-5-1-2-6-17(15)24-21)26-29-12-11-27-9-3-4-10-27/h1-2,5-8,13,25,28H,3-4,9-12H2
InChIKeyXTKXEMRJRWIQHU-UHFFFAOYSA-N
XLogP4.59
TPSA73.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

Indirubin deriv. 8a
CID 135398521
7-bromo-3-[3-(hydroxyamino)-1H-indol-2-yl]indol-2-one
CID 135423792
Indirubin deriv. 9b
CID 135434955
Indirubin deriv. 9a
CID 135434956
Indirubin-3-methoxime
CID 136043836
5-fluoro-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 135779796
Indirubin 2
CID 135580426
3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol
CID 135897887
6-bromo-3-[(3E)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 135897888
6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride
CID 135897897
3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol;hydrochloride
CID 135897900
3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 162664320

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (CID 137061581) is 5-bromo-3-[3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is Oc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2C1=NOCCN1CCCC1.
What is the InChIKey of 5-bromo-3-[3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The InChIKey is XTKXEMRJRWIQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2/c23-14-7-8-18-16(13-14)19(22(28)25-18)21-20(15-5-1-2-6-17(15)24-21)26-29-12-11-27-9-3-4-10-27/h1-2,5-8,13,25,28H,3-4,9-12H2.
What are the key properties of 5-bromo-3-[3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
5-bromo-3-[3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol has a molecular weight of 453.34 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 137061581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).