tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate

C52H58N8O8S2 — CID 101490580

IUPACtert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)C(Cc2cn(CCCCn3cc(CC(c4cn(C(=O)OC(C)(C)C)c5ccccc45)S(=O)(=O)c4ccc(C)cc4)nn3)nn2)c2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C52H58N8O8S2/c1-35-19-23-39(24-20-35)69(63,64)47(43-33-59(49(61)67-51(3,4)5)45-17-11-9-15-41(43)45)29-37-31-57(55-53-37)27-13-14-28-58-32-38(54-56-58)30-48(70(65,66)40-25-21-36(2)22-26-40)44-34-60(50(62)68-52(6,7)8)46-18-12-10-16-42(44)46/h9-12,15-26,31-34,47-48H,13-14,27-30H2,1-8H3
InChIKeyYGGRYYWSWDXEFS-UHFFFAOYSA-N
MW987.22 g/mol
LogP9.96
Rot. Bonds15

About tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate

tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate (PubChem CID 101490580) has the molecular formula C52H58N8O8S2 and a molecular weight of 987.22 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate
PubChem CID101490580
Molecular FormulaC52H58N8O8S2
Molecular Weight987.22 g/mol
Exact Mass986.38
IUPAC Nametert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)C(Cc2cn(CCCCn3cc(CC(c4cn(C(=O)OC(C)(C)C)c5ccccc45)S(=O)(=O)c4ccc(C)cc4)nn3)nn2)c2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C52H58N8O8S2/c1-35-19-23-39(24-20-35)69(63,64)47(43-33-59(49(61)67-51(3,4)5)45-17-11-9-15-41(43)45)29-37-31-57(55-53-37)27-13-14-28-58-32-38(54-56-58)30-48(70(65,66)40-25-21-36(2)22-26-40)44-34-60(50(62)68-52(6,7)8)46-18-12-10-16-42(44)46/h9-12,15-26,31-34,47-48H,13-14,27-30H2,1-8H3
InChIKeyYGGRYYWSWDXEFS-UHFFFAOYSA-N
XLogP9.96
TPSA192.16 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.22
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride
CID 162079725
tert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate
CID 101490579
tert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate
CID 162397308
2-[5-(benzenesulfonyl)-1-methylindol-3-yl]ethanamine;tert-butyl N-[5-(benzenesulfonyl)-1-methylindol-3-yl]-N-ethylcarbamate;hydrochloride
CID 69828926
Tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride
CID 157202819
tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole
CID 157776715
Tert-butylbenzene;4-tert-butyl-1,5-dimethyltriazole;cyclohexane;cyclopenta-1,3-diene;2,3-dihydro-1-benzothiophene 1,1-dioxide;2,2-dimethylpropane;ethane;1-methylindole;pentakis(2-methylpropane);1-methylpyrrolidine;pyridine
CID 158626145
Tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride
CID 158936553
Tert-butylbenzene;4-tert-butyl-1,5-dimethyltriazole;cyclohexane;cyclopenta-1,3-diene;2,3-dihydro-1-benzothiophene 1,1-dioxide;ethane;1-methylindole;hexakis(2-methylpropane);1-methylpyrrolidine;pyridine
CID 159594784
Tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride
CID 160600483
tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole
CID 160776382
tert-butyl 3-methylsulfonyl-2,3-dihydroindole-1-carboxylate;tert-butyl 3-methylsulfonylindole-1-carboxylate;3-methylsulfonyl-2,3-dihydro-1H-indole;3-methylsulfonyl-1H-indole
CID 167658879

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate (CID 101490580) is tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate is Cc1ccc(S(=O)(=O)C(Cc2cn(CCCCn3cc(CC(c4cn(C(=O)OC(C)(C)C)c5ccccc45)S(=O)(=O)c4ccc(C)cc4)nn3)nn2)c2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1.
What is the InChIKey of tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate?
The InChIKey is YGGRYYWSWDXEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N8O8S2/c1-35-19-23-39(24-20-35)69(63,64)47(43-33-59(49(61)67-51(3,4)5)45-17-11-9-15-41(43)45)29-37-31-57(55-53-37)27-13-14-28-58-32-38(54-56-58)30-48(70(65,66)40-25-21-36(2)22-26-40)44-34-60(50(62)68-52(6,7)8)46-18-12-10-16-42(44)46/h9-12,15-26,31-34,47-48H,13-14,27-30H2,1-8H3.
What are the key properties of tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate?
tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate has a molecular weight of 987.22 g/mol, XLogP of 9.96, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate is sourced from PubChem (CID 101490580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).