3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one

C18H17NOS — CID 71489276

IUPAC3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one
SMILESC=CCC1(SCc2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C18H17NOS/c1-2-12-18(21-13-14-8-4-3-5-9-14)15-10-6-7-11-16(15)19-17(18)20/h2-11H,1,12-13H2,(H,19,20)
InChIKeyWMRBYSULRUJWBD-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.34
Rot. Bonds5

About 3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one

3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one (PubChem CID 71489276) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one.

Molecular Properties

Compound Name3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one
PubChem CID71489276
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one
SMILESC=CCC1(SCc2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C18H17NOS/c1-2-12-18(21-13-14-8-4-3-5-9-14)15-10-6-7-11-16(15)19-17(18)20/h2-11H,1,12-13H2,(H,19,20)
InChIKeyWMRBYSULRUJWBD-UHFFFAOYSA-N
XLogP4.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one
CID 162399233
(3R)-3-benzyl-3-hydroxy-1H-indol-2-one
CID 139192718
(3R)-3-amino-3-ethenyl-1H-indol-2-one
CID 130731413
(3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one
CID 102104922
(3R)-3-phenylsulfanyl-3-(thiophen-2-ylmethyl)-1H-indol-2-one
CID 139040231
(3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one
CID 122210430
(3R)-1,3-dibenzyl-3-prop-2-enylindol-2-one
CID 102179958
(3R)-1'-benzylspiro[1H-indole-3,3'-pyrrolidine]-2,2',5'-trione
CID 101472182
(3R)-3-anilino-3-[(4-methylphenyl)methyl]-1H-indol-2-one
CID 132839196
(3S)-3-benzylsulfanyl-3-[(2-fluorophenyl)methyl]-1-benzofuran-2-one
CID 122210437
5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one
CID 12982620
3,3-dichloro-1H-indol-2-one
CID 719018

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one?
The IUPAC name of 3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one (CID 71489276) is 3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one.
What is the SMILES notation for 3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one?
The canonical SMILES for 3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one is C=CCC1(SCc2ccccc2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one?
The InChIKey is WMRBYSULRUJWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS/c1-2-12-18(21-13-14-8-4-3-5-9-14)15-10-6-7-11-16(15)19-17(18)20/h2-11H,1,12-13H2,(H,19,20).
What are the key properties of 3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one?
3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one has a molecular weight of 295.41 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one is sourced from PubChem (CID 71489276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).