N-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide

C18H18N2OS — CID 5328591

IUPACN-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide
SMILESO=C(CCC1C(=S)Nc2ccccc21)NCc1ccccc1
InChIInChI=1S/C18H18N2OS/c21-17(19-12-13-6-2-1-3-7-13)11-10-15-14-8-4-5-9-16(14)20-18(15)22/h1-9,15H,10-12H2,(H,19,21)(H,20,22)
InChIKeyFRECTLXXXNGYET-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.62
Rot. Bonds5

About N-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide

N-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide (PubChem CID 5328591) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is N-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide
PubChem CID5328591
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC NameN-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide
SMILESO=C(CCC1C(=S)Nc2ccccc21)NCc1ccccc1
InChIInChI=1S/C18H18N2OS/c21-17(19-12-13-6-2-1-3-7-13)11-10-15-14-8-4-5-9-16(14)20-18(15)22/h1-9,15H,10-12H2,(H,19,21)(H,20,22)
InChIKeyFRECTLXXXNGYET-UHFFFAOYSA-N
XLogP3.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Benzyl-1,3-dihydroindol-2-one
CID 347328
3-Phenyl-oxindole
CID 317527
1-methyl-N-phenyl-2-sulfanylidene-2,3-dihydro-1H-indole-3-carboxamide
CID 5328618
Cyclohexyl(2,3-dihydroindol-1-yl)methanone
CID 701901
Amedalin
CID 31075
N-benzyl-2-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)acetamide
CID 5328589
3-(2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanamide
CID 5328590
4-indolinyl-4-oxo-N-phenylbutanamide
CID 658541
1-(2,3-dihydro-1H-indol-1-yl)-2-phenylethanone
CID 740883
1-(2,3-Dihydroindol-1-yl)-4-phenylbutan-1-one
CID 807668
3-ethyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one
CID 11524003
3-{4-[4-(4-Fluorophenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 11646336

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide?
The IUPAC name of N-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide (CID 5328591) is N-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide.
What is the SMILES notation for N-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide?
The canonical SMILES for N-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide is O=C(CCC1C(=S)Nc2ccccc21)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide?
The InChIKey is FRECTLXXXNGYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c21-17(19-12-13-6-2-1-3-7-13)11-10-15-14-8-4-5-9-16(14)20-18(15)22/h1-9,15H,10-12H2,(H,19,21)(H,20,22).
What are the key properties of N-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide?
N-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide has a molecular weight of 310.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-sulfanylidene-1,3-dihydroindol-3-yl)propanamide is sourced from PubChem (CID 5328591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).