tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate

C22H25N5O4S — CID 162406572

IUPACtert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCN(Cc2ccccc2)S(=O)(=O)N=[N+]=[N-])c2ccccc21
InChIInChI=1S/C22H25N5O4S/c1-22(2,3)31-21(28)27-16-18(19-11-7-8-12-20(19)27)13-14-26(32(29,30)25-24-23)15-17-9-5-4-6-10-17/h4-12,16H,13-15H2,1-3H3
InChIKeyWYFVDEHSDVLTAO-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.02
Rot. Bonds7

About tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate

tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate (PubChem CID 162406572) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate
PubChem CID162406572
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Nametert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCN(Cc2ccccc2)S(=O)(=O)N=[N+]=[N-])c2ccccc21
InChIInChI=1S/C22H25N5O4S/c1-22(2,3)31-21(28)27-16-18(19-11-7-8-12-20(19)27)13-14-26(32(29,30)25-24-23)15-17-9-5-4-6-10-17/h4-12,16H,13-15H2,1-3H3
InChIKeyWYFVDEHSDVLTAO-UHFFFAOYSA-N
XLogP5.02
TPSA117.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[2-(2-diazo-2-phenylacetyl)oxyethyl]indole-1-carboxylate
CID 138966087
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate
CID 100932933
tert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate
CID 102205707
(3S)-2-azido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
CID 170183884
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate (CID 162406572) is tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CCN(Cc2ccccc2)S(=O)(=O)N=[N+]=[N-])c2ccccc21.
What is the InChIKey of tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate?
The InChIKey is WYFVDEHSDVLTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-22(2,3)31-21(28)27-16-18(19-11-7-8-12-20(19)27)13-14-26(32(29,30)25-24-23)15-17-9-5-4-6-10-17/h4-12,16H,13-15H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate?
tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate is sourced from PubChem (CID 162406572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).