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

C28H31N5O4 — CID 169132935

IUPACtert-butyl 6-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2NCCO/N=C1/C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21
InChIInChI=1S/C28H31N5O4/c1-28(2,3)37-27(35)33-14-18-19(15-33)23(18)29-12-13-36-32-24-17-9-5-7-11-21(17)30-25(24)22-16-8-4-6-10-20(16)31-26(22)34/h4-11,18-19,23,29,31,34H,12-15H2,1-3H3/b32-24+
InChIKeyOJOMQKWJQKWMCN-FEZSWGLMSA-N
MW501.59 g/mol
LogP4.18
Rot. Bonds6

About 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

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 (PubChem CID 169132935) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 6-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID169132935
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Nametert-butyl 6-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2NCCO/N=C1/C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21
InChIInChI=1S/C28H31N5O4/c1-28(2,3)37-27(35)33-14-18-19(15-33)23(18)29-12-13-36-32-24-17-9-5-7-11-21(17)30-25(24)22-16-8-4-6-10-20(16)31-26(22)34/h4-11,18-19,23,29,31,34H,12-15H2,1-3H3/b32-24+
InChIKeyOJOMQKWJQKWMCN-FEZSWGLMSA-N
XLogP4.18
TPSA111.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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
3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 162670039
2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxy-N,N-dimethylacetamide
CID 135436304
5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 142752486
(1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 170551255
5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 136980960
tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238371
tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate
CID 135034855
tert-butyl 6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238354
tert-butyl 6-(2,2-dimethylpropylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238379
tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238494
tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238541

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC2C(C1)C2NCCO/N=C1/C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21.
What is the InChIKey of 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?
The InChIKey is OJOMQKWJQKWMCN-FEZSWGLMSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-28(2,3)37-27(35)33-14-18-19(15-33)23(18)29-12-13-36-32-24-17-9-5-7-11-21(17)30-25(24)22-16-8-4-6-10-20(16)31-26(22)34/h4-11,18-19,23,29,31,34H,12-15H2,1-3H3/b32-24+.
What are the key properties of 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?
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 has a molecular weight of 501.59 g/mol, XLogP of 4.18, 6 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-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 169132935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).