3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one

C25H29NOS — CID 10572557

IUPAC3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one
SMILESO=C1C(c2ccccc2)=C2CCCCC2N1CCCCCSc1ccccc1
InChIInChI=1S/C25H29NOS/c27-25-24(20-12-4-1-5-13-20)22-16-8-9-17-23(22)26(25)18-10-3-11-19-28-21-14-6-2-7-15-21/h1-2,4-7,12-15,23H,3,8-11,16-19H2
InChIKeyXTBDSYFFQASOOK-UHFFFAOYSA-N
MW391.58 g/mol
LogP6.19
Rot. Bonds8

About 3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one

3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one (PubChem CID 10572557) has the molecular formula C25H29NOS and a molecular weight of 391.58 g/mol. Its IUPAC name is 3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one.

Molecular Properties

Compound Name3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one
PubChem CID10572557
Molecular FormulaC25H29NOS
Molecular Weight391.58 g/mol
Exact Mass391.20
IUPAC Name3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one
SMILESO=C1C(c2ccccc2)=C2CCCCC2N1CCCCCSc1ccccc1
InChIInChI=1S/C25H29NOS/c27-25-24(20-12-4-1-5-13-20)22-16-8-9-17-23(22)26(25)18-10-3-11-19-28-21-14-6-2-7-15-21/h1-2,4-7,12-15,23H,3,8-11,16-19H2
InChIKeyXTBDSYFFQASOOK-UHFFFAOYSA-N
XLogP6.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 2889554
N-ethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 4246167
N-butan-2-yl-2-phenyl-2-phenylsulfanylacetamide
CID 4518969
6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 10450498
(5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one
CID 24789375
7-(4-methylsulfanylphenyl)-6-thiophen-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 24857934
6-(4-fluorophenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 44291037
6-(3,4-dimethylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 44291104
6-(4-fluoro-3-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 44291119
7-(4-methylsulfanylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 44291145

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one?
The IUPAC name of 3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one (CID 10572557) is 3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one.
What is the SMILES notation for 3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one?
The canonical SMILES for 3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one is O=C1C(c2ccccc2)=C2CCCCC2N1CCCCCSc1ccccc1.
What is the InChIKey of 3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one?
The InChIKey is XTBDSYFFQASOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NOS/c27-25-24(20-12-4-1-5-13-20)22-16-8-9-17-23(22)26(25)18-10-3-11-19-28-21-14-6-2-7-15-21/h1-2,4-7,12-15,23H,3,8-11,16-19H2.
What are the key properties of 3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one?
3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one has a molecular weight of 391.58 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one is sourced from PubChem (CID 10572557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).