5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol

C24H27BrN4O2 — CID 136980960

IUPAC5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCC(C)CCN(C)CCO/N=C1/C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21
InChIInChI=1S/C24H27BrN4O2/c1-15(2)10-11-29(3)12-13-31-28-22-17-6-4-5-7-19(17)26-23(22)21-18-14-16(25)8-9-20(18)27-24(21)30/h4-9,14-15,27,30H,10-13H2,1-3H3/b28-22+
InChIKeyBZSQBDPKUAGZJX-XAYXJRQQSA-N
MW483.41 g/mol
LogP5.47
Rot. Bonds8

About 5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol

5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 136980960) has the molecular formula C24H27BrN4O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is 5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
PubChem CID136980960
Molecular FormulaC24H27BrN4O2
Molecular Weight483.41 g/mol
Exact Mass482.13
IUPAC Name5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCC(C)CCN(C)CCO/N=C1/C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21
InChIInChI=1S/C24H27BrN4O2/c1-15(2)10-11-29(3)12-13-31-28-22-17-6-4-5-7-19(17)26-23(22)21-18-14-16(25)8-9-20(18)27-24(21)30/h4-9,14-15,27,30H,10-13H2,1-3H3/b28-22+
InChIKeyBZSQBDPKUAGZJX-XAYXJRQQSA-N
XLogP5.47
TPSA73.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 55.47
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

5-bromo-3-[(3E)-3-[2-[2-hydroxypropyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 172952138
5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 147783468
2-[[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-dimethyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 163896906
5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 169132952
tert-butyl 6-[[2-[(E)-[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169132906
6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride
CID 135897899
5-bromo-3-[3-[2-[1-(2-propoxyethyl)piperidin-4-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 167595551
3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol
CID 135897878
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
methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate
CID 142579235
2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxy-N,N-dimethylacetamide
CID 135436304
3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 135779823

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol (CID 136980960) is 5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol is CC(C)CCN(C)CCO/N=C1/C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21.
What is the InChIKey of 5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The InChIKey is BZSQBDPKUAGZJX-XAYXJRQQSA-N. The full InChI is InChI=1S/C24H27BrN4O2/c1-15(2)10-11-29(3)12-13-31-28-22-17-6-4-5-7-19(17)26-23(22)21-18-14-16(25)8-9-20(18)27-24(21)30/h4-9,14-15,27,30H,10-13H2,1-3H3/b28-22+.
What are the key properties of 5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol?
5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol has a molecular weight of 483.41 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 136980960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).