tert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate

C23H23N3O4 — CID 138966087

IUPACtert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCOC(=O)C(=[N+]=[N-])c2ccccc2)c2ccccc21
InChIInChI=1S/C23H23N3O4/c1-23(2,3)30-22(28)26-15-17(18-11-7-8-12-19(18)26)13-14-29-21(27)20(25-24)16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3
InChIKeySJFLMODZCYUDCH-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate

tert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate (PubChem CID 138966087) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate
PubChem CID138966087
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Nametert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCOC(=O)C(=[N+]=[N-])c2ccccc2)c2ccccc21
InChIInChI=1S/C23H23N3O4/c1-23(2,3)30-22(28)26-15-17(18-11-7-8-12-19(18)26)13-14-29-21(27)20(25-24)16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3
InChIKeySJFLMODZCYUDCH-UHFFFAOYSA-N
XLogP4.23
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate
CID 138968343
tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate
CID 162406572
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate
CID 100932933
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate (CID 138966087) is tert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CCOC(=O)C(=[N+]=[N-])c2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate?
The InChIKey is SJFLMODZCYUDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-23(2,3)30-22(28)26-15-17(18-11-7-8-12-19(18)26)13-14-29-21(27)20(25-24)16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate?
tert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate is sourced from PubChem (CID 138966087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).