1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one

C22H25NOS — CID 151160747

IUPAC1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(Sc2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C22H25NOS/c1-2-3-4-5-6-7-22(24)17-8-10-19(11-9-17)25-20-12-13-21-18(16-20)14-15-23-21/h8-16,23H,2-7H2,1H3
InChIKeyNAFCQGVBZDMLBV-UHFFFAOYSA-N
MW351.52 g/mol
LogP6.86
Rot. Bonds9

About 1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one

1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one (PubChem CID 151160747) has the molecular formula C22H25NOS and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one.

Molecular Properties

Compound Name1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one
PubChem CID151160747
Molecular FormulaC22H25NOS
Molecular Weight351.52 g/mol
Exact Mass351.17
IUPAC Name1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(Sc2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C22H25NOS/c1-2-3-4-5-6-7-22(24)17-8-10-19(11-9-17)25-20-12-13-21-18(16-20)14-15-23-21/h8-16,23H,2-7H2,1H3
InChIKeyNAFCQGVBZDMLBV-UHFFFAOYSA-N
XLogP6.86
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827
hexyl 1H-indole-5-carboxylate
CID 90708672
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-(1H-indol-5-yl)-4-methylpentan-1-one
CID 10976846
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
N-butyl-N-methyl-1H-indole-5-carboxamide
CID 63717689
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
N-octan-2-yl-1H-indole-5-carboxamide
CID 63716567
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one?
The IUPAC name of 1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one (CID 151160747) is 1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one.
What is the SMILES notation for 1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one?
The canonical SMILES for 1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one is CCCCCCCC(=O)c1ccc(Sc2ccc3[nH]ccc3c2)cc1.
What is the InChIKey of 1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one?
The InChIKey is NAFCQGVBZDMLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOS/c1-2-3-4-5-6-7-22(24)17-8-10-19(11-9-17)25-20-12-13-21-18(16-20)14-15-23-21/h8-16,23H,2-7H2,1H3.
What are the key properties of 1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one?
1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one has a molecular weight of 351.52 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-indol-5-ylsulfanyl)phenyl]octan-1-one is sourced from PubChem (CID 151160747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).