tert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate

C18H21NO3S — CID 169458224

IUPACtert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate
SMILESCC(=O)SCC=Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H21NO3S/c1-13(20)23-11-5-6-14-7-8-16-15(12-14)9-10-19(16)17(21)22-18(2,3)4/h5-10,12H,11H2,1-4H3
InChIKeyDRMUXPQKENQWCP-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.72
Rot. Bonds3

About tert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate

tert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate (PubChem CID 169458224) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is tert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate
PubChem CID169458224
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Nametert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate
SMILESCC(=O)SCC=Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H21NO3S/c1-13(20)23-11-5-6-14-7-8-16-15(12-14)9-10-19(16)17(21)22-18(2,3)4/h5-10,12H,11H2,1-4H3
InChIKeyDRMUXPQKENQWCP-UHFFFAOYSA-N
XLogP4.72
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate (CID 169458224) is tert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate is CC(=O)SCC=Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate?
The InChIKey is DRMUXPQKENQWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13(20)23-11-5-6-14-7-8-16-15(12-14)9-10-19(16)17(21)22-18(2,3)4/h5-10,12H,11H2,1-4H3.
What are the key properties of tert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate?
tert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate is sourced from PubChem (CID 169458224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).