3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid

C35H33NO4S — CID 69213730

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)n1cc(CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)c2ccccc21
InChIInChI=1S/C35H33NO4S/c1-34(2,3)40-33(39)36-24-25(29-21-13-14-22-30(29)36)23-31(32(37)38)41-35(26-15-7-4-8-16-26,27-17-9-5-10-18-27)28-19-11-6-12-20-28/h4-22,24,31H,23H2,1-3H3,(H,37,38)
InChIKeyXXBMUZXJMGPAAB-UHFFFAOYSA-N
MW563.72 g/mol
LogP8.15
Rot. Bonds8

About 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid (PubChem CID 69213730) has the molecular formula C35H33NO4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid
PubChem CID69213730
Molecular FormulaC35H33NO4S
Molecular Weight563.72 g/mol
Exact Mass563.21
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)n1cc(CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)c2ccccc21
InChIInChI=1S/C35H33NO4S/c1-34(2,3)40-33(39)36-24-25(29-21-13-14-22-30(29)36)23-31(32(37)38)41-35(26-15-7-4-8-16-26,27-17-9-5-10-18-27)28-19-11-6-12-20-28/h4-22,24,31H,23H2,1-3H3,(H,37,38)
InChIKeyXXBMUZXJMGPAAB-UHFFFAOYSA-N
XLogP8.15
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
(2S)-2-[formyl(methyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166490237
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 88559112

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid (CID 69213730) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid is CC(C)(C)OC(=O)n1cc(CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)c2ccccc21.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid?
The InChIKey is XXBMUZXJMGPAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO4S/c1-34(2,3)40-33(39)36-24-25(29-21-13-14-22-30(29)36)23-31(32(37)38)41-35(26-15-7-4-8-16-26,27-17-9-5-10-18-27)28-19-11-6-12-20-28/h4-22,24,31H,23H2,1-3H3,(H,37,38).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid has a molecular weight of 563.72 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-tritylsulfanylpropanoic acid is sourced from PubChem (CID 69213730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).