tert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate

C24H25NO4S — CID 101490575

IUPACtert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate
SMILESC#CCC(c1cn(C(=O)OC(C)(C)C)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H25NO4S/c1-6-9-22(30(27,28)18-14-12-17(2)13-15-18)20-16-25(23(26)29-24(3,4)5)21-11-8-7-10-19(20)21/h1,7-8,10-16,22H,9H2,2-5H3
InChIKeyGHUVNJLAGXVVQR-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.27
Rot. Bonds4

About tert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate

tert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate (PubChem CID 101490575) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate
PubChem CID101490575
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Nametert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate
SMILESC#CCC(c1cn(C(=O)OC(C)(C)C)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H25NO4S/c1-6-9-22(30(27,28)18-14-12-17(2)13-15-18)20-16-25(23(26)29-24(3,4)5)21-11-8-7-10-19(20)21/h1,7-8,10-16,22H,9H2,2-5H3
InChIKeyGHUVNJLAGXVVQR-UHFFFAOYSA-N
XLogP5.27
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate (CID 101490575) is tert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate is C#CCC(c1cn(C(=O)OC(C)(C)C)c2ccccc12)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate?
The InChIKey is GHUVNJLAGXVVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-6-9-22(30(27,28)18-14-12-17(2)13-15-18)20-16-25(23(26)29-24(3,4)5)21-11-8-7-10-19(20)21/h1,7-8,10-16,22H,9H2,2-5H3.
What are the key properties of tert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate?
tert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate has a molecular weight of 423.53 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(4-methylphenyl)sulfonylbut-3-ynyl]indole-1-carboxylate is sourced from PubChem (CID 101490575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).