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;methane

C48H51Br2N7O4 — CID 157186105

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;methane
SMILESC.Oc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2/C1=N\OCCC1CCCCC1.Oc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2/C1=N\OCCN1CCCCC1
InChIInChI=1S/C24H24BrN3O2.C23H23BrN4O2.CH4/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;1H4/b28-22+;27-21+;
InChIKeySTIPNJBLAODZAF-WSTDDXKMSA-N
MW949.79 g/mol
LogP12.07
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;methane

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;methane (PubChem CID 157186105) has the molecular formula C48H51Br2N7O4 and a molecular weight of 949.79 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;methane.

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;methane
PubChem CID157186105
Molecular FormulaC48H51Br2N7O4
Molecular Weight949.79 g/mol
Exact Mass947.24
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;methane
SMILESC.Oc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2/C1=N\OCCC1CCCCC1.Oc1[nH]c2ccc(Br)cc2c1C1=Nc2ccccc2/C1=N\OCCN1CCCCC1
InChIInChI=1S/C24H24BrN3O2.C23H23BrN4O2.CH4/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;1H4/b28-22+;27-21+;
InChIKeySTIPNJBLAODZAF-WSTDDXKMSA-N
XLogP12.07
TPSA143.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.79
LogP ≤ 512.07
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'}

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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
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
6-bromo-3-[(3E)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 135897889
6-bromo-3-[(3E)-3-[2-(dimethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 135897892

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;methane?
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;methane (CID 157186105) 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;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is STIPNJBLAODZAF-WSTDDXKMSA-N. The full InChI is InChI=1S/C24H24BrN3O2.C23H23BrN4O2.CH4/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;1H4/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;methane?
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;methane has a molecular weight of 949.79 g/mol, XLogP of 12.07, 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;methane is sourced from PubChem (CID 157186105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).