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

C28H28BrN5O5 — CID 169132906

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2NC(=O)CO/N=C1/C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21
InChIInChI=1S/C28H28BrN5O5/c1-28(2,3)39-27(37)34-11-17-18(12-34)23(17)32-21(35)13-38-33-24-15-6-4-5-7-19(15)30-25(24)22-16-10-14(29)8-9-20(16)31-26(22)36/h4-10,17-18,23,31,36H,11-13H2,1-3H3,(H,32,35)/b33-24+
InChIKeyUPXQEGZDZPKFGA-IWBSIUBASA-N
MW594.47 g/mol
LogP4.47
Rot. Bonds5

About 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

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 (PubChem CID 169132906) has the molecular formula C28H28BrN5O5 and a molecular weight of 594.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID169132906
Molecular FormulaC28H28BrN5O5
Molecular Weight594.47 g/mol
Exact Mass593.13
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2NC(=O)CO/N=C1/C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21
InChIInChI=1S/C28H28BrN5O5/c1-28(2,3)39-27(37)34-11-17-18(12-34)23(17)32-21(35)13-38-33-24-15-6-4-5-7-19(15)30-25(24)22-16-10-14(29)8-9-20(16)31-26(22)36/h4-10,17-18,23,31,36H,11-13H2,1-3H3,(H,32,35)/b33-24+
InChIKeyUPXQEGZDZPKFGA-IWBSIUBASA-N
XLogP4.47
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.47
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', '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

tert-butyl 6-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169132935
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
[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate
CID 137106918
2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxy-N,N-dimethylacetamide
CID 135436304
1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone
CID 170658214
(1S,4S)-1-tert-butyl-5-[2-[(E)-[2-(5-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 170551236
3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol
CID 135897878
6-bromo-3-[(3E)-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;dihydrochloride
CID 135897899
5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 142752486
3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 135779823
tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate
CID 156540164
5-fluoro-3-[5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 142579241

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC2C(C1)C2NC(=O)CO/N=C1/C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21.
What is the InChIKey of 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?
The InChIKey is UPXQEGZDZPKFGA-IWBSIUBASA-N. The full InChI is InChI=1S/C28H28BrN5O5/c1-28(2,3)39-27(37)34-11-17-18(12-34)23(17)32-21(35)13-38-33-24-15-6-4-5-7-19(15)30-25(24)22-16-10-14(29)8-9-20(16)31-26(22)36/h4-10,17-18,23,31,36H,11-13H2,1-3H3,(H,32,35)/b33-24+.
What are the key properties of 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?
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 has a molecular weight of 594.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169132906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).