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

C21H23NO4S — CID 25033692

IUPACtert-butyl 3-[(4-methylphenyl)sulfonylmethyl]indole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C21H23NO4S/c1-15-9-11-17(12-10-15)27(24,25)14-16-13-22(20(23)26-21(2,3)4)19-8-6-5-7-18(16)19/h5-13H,14H2,1-4H3
InChIKeyDQRSSJJPHXKWEG-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.71
Rot. Bonds3

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

tert-butyl 3-[(4-methylphenyl)sulfonylmethyl]indole-1-carboxylate (PubChem CID 25033692) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is tert-butyl 3-[(4-methylphenyl)sulfonylmethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methylphenyl)sulfonylmethyl]indole-1-carboxylate
PubChem CID25033692
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Nametert-butyl 3-[(4-methylphenyl)sulfonylmethyl]indole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C21H23NO4S/c1-15-9-11-17(12-10-15)27(24,25)14-16-13-22(20(23)26-21(2,3)4)19-8-6-5-7-18(16)19/h5-13H,14H2,1-4H3
InChIKeyDQRSSJJPHXKWEG-UHFFFAOYSA-N
XLogP4.71
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methylphenyl)sulfonylmethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methylphenyl)sulfonylmethyl]indole-1-carboxylate (CID 25033692) is tert-butyl 3-[(4-methylphenyl)sulfonylmethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methylphenyl)sulfonylmethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methylphenyl)sulfonylmethyl]indole-1-carboxylate is Cc1ccc(S(=O)(=O)Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1.
What is the InChIKey of tert-butyl 3-[(4-methylphenyl)sulfonylmethyl]indole-1-carboxylate?
The InChIKey is DQRSSJJPHXKWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-15-9-11-17(12-10-15)27(24,25)14-16-13-22(20(23)26-21(2,3)4)19-8-6-5-7-18(16)19/h5-13H,14H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-methylphenyl)sulfonylmethyl]indole-1-carboxylate?
tert-butyl 3-[(4-methylphenyl)sulfonylmethyl]indole-1-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methylphenyl)sulfonylmethyl]indole-1-carboxylate is sourced from PubChem (CID 25033692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).