1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one

C18H20N2O2S — CID 66680335

IUPAC1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one
SMILESCOc1ccc2c(c1)N(C(=O)CCCSc1ccccn1)CC2
InChIInChI=1S/C18H20N2O2S/c1-22-15-8-7-14-9-11-20(16(14)13-15)18(21)6-4-12-23-17-5-2-3-10-19-17/h2-3,5,7-8,10,13H,4,6,9,11-12H2,1H3
InChIKeyLOJLZJHXSHPQLT-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.55
Rot. Bonds6

About 1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one

1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one (PubChem CID 66680335) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one
PubChem CID66680335
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one
SMILESCOc1ccc2c(c1)N(C(=O)CCCSc1ccccn1)CC2
InChIInChI=1S/C18H20N2O2S/c1-22-15-8-7-14-9-11-20(16(14)13-15)18(21)6-4-12-23-17-5-2-3-10-19-17/h2-3,5,7-8,10,13H,4,6,9,11-12H2,1H3
InChIKeyLOJLZJHXSHPQLT-UHFFFAOYSA-N
XLogP3.55
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-methoxy-2,3-dihydroindol-1-yl)butane-1,3-dione
CID 19612116
ethyl 2-[4-(6-methoxy-2,3-dihydroindol-1-yl)-4-oxobutoxy]benzoate
CID 66678879
1-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-phenoxyethanone
CID 110749866
N-(2,4-dimethoxyphenyl)-3-pyridin-2-ylsulfanylpropanamide
CID 23746050
ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
4-(2,3-dihydroindol-1-yl)-N-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 3901633
1-(2,3-dihydroindol-1-yl)-3-pyridin-2-ylpropan-1-one
CID 110389221
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
6-methoxy-1-(4-phenoxybutanoyl)-2,3-dihydroquinolin-4-one
CID 110635212
1-(5-methoxy-2,3-dihydroindol-1-yl)-3-(methylamino)propan-1-one
CID 83624058
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
S-pyridin-2-yl 2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanethioate
CID 58762574

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one?
The IUPAC name of 1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one (CID 66680335) is 1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one.
What is the SMILES notation for 1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one?
The canonical SMILES for 1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one is COc1ccc2c(c1)N(C(=O)CCCSc1ccccn1)CC2.
What is the InChIKey of 1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one?
The InChIKey is LOJLZJHXSHPQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-22-15-8-7-14-9-11-20(16(14)13-15)18(21)6-4-12-23-17-5-2-3-10-19-17/h2-3,5,7-8,10,13H,4,6,9,11-12H2,1H3.
What are the key properties of 1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one?
1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one has a molecular weight of 328.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-2,3-dihydroindol-1-yl)-4-pyridin-2-ylsulfanylbutan-1-one is sourced from PubChem (CID 66680335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).