5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol

C47H47Br2N7O4 — CID 161272715

IUPAC5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2/C1=N\OCCC1CCCCC1.Oc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2/C1=N\OCCN1CCCCC1
InChIInChI=1S/C24H24BrN3O2.C23H23BrN4O2/c25-16-10-11-20-18(14-16)21(24(29)27-20)23-22(17-8-4-5-9-19(17)26-23)28-30-13-12-15-6-2-1-3-7-15;24-15-8-9-19-17(14-15)20(23(29)26-19)22-21(16-6-2-3-7-18(16)25-22)27-30-13-12-28-10-4-1-5-11-28/h4-5,8-11,14-15,27,29H,1-3,6-7,12-13H2;2-3,6-9,14,26,29H,1,4-5,10-13H2/b28-22+;27-21+
InChIKeyKWQADPNGQSHUBE-NZCMMFOCSA-N
MW933.75 g/mol
LogP11.44
Rot. Bonds10

About 5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol

5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (PubChem CID 161272715) has the molecular formula C47H47Br2N7O4 and a molecular weight of 933.75 g/mol. Its IUPAC name is 5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
PubChem CID161272715
Molecular FormulaC47H47Br2N7O4
Molecular Weight933.75 g/mol
Exact Mass931.21
IUPAC Name5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2/C1=N\OCCC1CCCCC1.Oc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2/C1=N\OCCN1CCCCC1
InChIInChI=1S/C24H24BrN3O2.C23H23BrN4O2/c25-16-10-11-20-18(14-16)21(24(29)27-20)23-22(17-8-4-5-9-19(17)26-23)28-30-13-12-15-6-2-1-3-7-15;24-15-8-9-19-17(14-15)20(23(29)26-19)22-21(16-6-2-3-7-18(16)25-22)27-30-13-12-28-10-4-1-5-11-28/h4-5,8-11,14-15,27,29H,1-3,6-7,12-13H2;2-3,6-9,14,26,29H,1,4-5,10-13H2/b28-22+;27-21+
InChIKeyKWQADPNGQSHUBE-NZCMMFOCSA-N
XLogP11.44
TPSA143.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.75
LogP ≤ 511.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride
CID 135897897
2-[(E)-[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxy-1-piperazin-1-ylethanone;hydrochloride
CID 168297107
CID 135897898
CID 135897898
3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 142752444
3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 142752491
7-bromo-3-[(3E)-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 135423821
CID 135423833
CID 135423833
7-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 135423834
6-bromo-3-[(3E)-3-[2-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 135897880
(2''Z-3''E)-6-Bromoindirubin-3''-[O-(2-pyrrolidin-1-ylethyl)oxime]
CID 135897884
(2'Z-3'E)-6-Bromoindirubin-3'-{O-[2-(4-methyl-piperazin-1-yl)ethyl]oxime}
CID 135897885
3-[(3E)-3-[2-[bis(2-hydroxyethyl)amino]ethoxyimino]indol-2-yl]-6-bromo-1H-indol-2-ol
CID 135897886

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (CID 161272715) is 5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is Oc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2/C1=N\OCCC1CCCCC1.Oc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2/C1=N\OCCN1CCCCC1.
What is the InChIKey of 5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The InChIKey is KWQADPNGQSHUBE-NZCMMFOCSA-N. The full InChI is InChI=1S/C24H24BrN3O2.C23H23BrN4O2/c25-16-10-11-20-18(14-16)21(24(29)27-20)23-22(17-8-4-5-9-19(17)26-23)28-30-13-12-15-6-2-1-3-7-15;24-15-8-9-19-17(14-15)20(23(29)26-19)22-21(16-6-2-3-7-18(16)25-22)27-30-13-12-28-10-4-1-5-11-28/h4-5,8-11,14-15,27,29H,1-3,6-7,12-13H2;2-3,6-9,14,26,29H,1,4-5,10-13H2/b28-22+;27-21+.
What are the key properties of 5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol has a molecular weight of 933.75 g/mol, XLogP of 11.44, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3E)-3-(2-cyclohexylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 161272715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).