tert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate

C31H32N4O4S — CID 101490574

IUPACtert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)C(Cc2cn(Cc3ccccc3)nn2)c2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C31H32N4O4S/c1-22-14-16-25(17-15-22)40(37,38)29(18-24-20-34(33-32-24)19-23-10-6-5-7-11-23)27-21-35(30(36)39-31(2,3)4)28-13-9-8-12-26(27)28/h5-17,20-21,29H,18-19H2,1-4H3
InChIKeyNHLYFZUUJTXLJK-UHFFFAOYSA-N
MW556.69 g/mol
LogP6.13
Rot. Bonds7

About tert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate

tert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate (PubChem CID 101490574) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is tert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate
PubChem CID101490574
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC Nametert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)C(Cc2cn(Cc3ccccc3)nn2)c2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C31H32N4O4S/c1-22-14-16-25(17-15-22)40(37,38)29(18-24-20-34(33-32-24)19-23-10-6-5-7-11-23)27-21-35(30(36)39-31(2,3)4)28-13-9-8-12-26(27)28/h5-17,20-21,29H,18-19H2,1-4H3
InChIKeyNHLYFZUUJTXLJK-UHFFFAOYSA-N
XLogP6.13
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate (CID 101490574) is tert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate is Cc1ccc(S(=O)(=O)C(Cc2cn(Cc3ccccc3)nn2)c2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1.
What is the InChIKey of tert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate?
The InChIKey is NHLYFZUUJTXLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-22-14-16-25(17-15-22)40(37,38)29(18-24-20-34(33-32-24)19-23-10-6-5-7-11-23)27-21-35(30(36)39-31(2,3)4)28-13-9-8-12-26(27)28/h5-17,20-21,29H,18-19H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate?
tert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate has a molecular weight of 556.69 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate is sourced from PubChem (CID 101490574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).