1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea

C15H23N3O3S — CID 46386125

IUPAC1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea
SMILESCCS(=O)(=O)N1CCc2ccc(NC(=O)NC(C)(C)C)cc21
InChIInChI=1S/C15H23N3O3S/c1-5-22(20,21)18-9-8-11-6-7-12(10-13(11)18)16-14(19)17-15(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H2,16,17,19)
InChIKeyPPIIKQIXFXMKEV-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.32
Rot. Bonds3

About 1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea

1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea (PubChem CID 46386125) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea
PubChem CID46386125
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea
SMILESCCS(=O)(=O)N1CCc2ccc(NC(=O)NC(C)(C)C)cc21
InChIInChI=1S/C15H23N3O3S/c1-5-22(20,21)18-9-8-11-6-7-12(10-13(11)18)16-14(19)17-15(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H2,16,17,19)
InChIKeyPPIIKQIXFXMKEV-UHFFFAOYSA-N
XLogP2.32
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea?
The IUPAC name of 1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea (CID 46386125) is 1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea is CCS(=O)(=O)N1CCc2ccc(NC(=O)NC(C)(C)C)cc21.
What is the InChIKey of 1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea?
The InChIKey is PPIIKQIXFXMKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-5-22(20,21)18-9-8-11-6-7-12(10-13(11)18)16-14(19)17-15(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H2,16,17,19).
What are the key properties of 1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea?
1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea has a molecular weight of 325.43 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea is sourced from PubChem (CID 46386125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).