7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one

C25H29NO2S — CID 10621398

IUPAC7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one
SMILESO=C1C(c2ccccc2)=C2CCCCC2(O)N1CCCCCSc1ccccc1
InChIInChI=1S/C25H29NO2S/c27-24-23(20-12-4-1-5-13-20)22-16-8-9-17-25(22,28)26(24)18-10-3-11-19-29-21-14-6-2-7-15-21/h1-2,4-7,12-15,28H,3,8-11,16-19H2
InChIKeyQKAPVNSCOMANPW-UHFFFAOYSA-N
MW407.58 g/mol
LogP5.51
Rot. Bonds8

About 7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one

7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one (PubChem CID 10621398) has the molecular formula C25H29NO2S and a molecular weight of 407.58 g/mol. Its IUPAC name is 7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one.

Molecular Properties

Compound Name7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one
PubChem CID10621398
Molecular FormulaC25H29NO2S
Molecular Weight407.58 g/mol
Exact Mass407.19
IUPAC Name7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one
SMILESO=C1C(c2ccccc2)=C2CCCCC2(O)N1CCCCCSc1ccccc1
InChIInChI=1S/C25H29NO2S/c27-24-23(20-12-4-1-5-13-20)22-16-8-9-17-25(22,28)26(24)18-10-3-11-19-29-21-14-6-2-7-15-21/h1-2,4-7,12-15,28H,3,8-11,16-19H2
InChIKeyQKAPVNSCOMANPW-UHFFFAOYSA-N
XLogP5.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-N-ethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2905145
1-Cyclohexyl-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110543951
6-phenyl-7-phenylsulfanyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 51032851
2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one
CID 10502617
3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one
CID 10572557
5-Hydroxy-3,4,5-triphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one
CID 10649226
(2R)-N-cyclohexyl-N-ethyl-2-phenyl-2-phenylsulfanylacetamide
CID 40634751
(2S)-N-cyclohexyl-N-ethyl-2-phenyl-2-phenylsulfanylacetamide
CID 40634752
2-methyl-1-(2-methyl-5-phenylsulfanylpentyl)-3,4-diphenyl-2H-pyrrol-5-one
CID 100993895
5-Hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one
CID 100993901
3-Phenyl-1-(2-phenylethyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110558837
3-Benzylsulfanyl-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110558842

Frequently Asked Questions

What is the IUPAC name of 7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one?
The IUPAC name of 7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one (CID 10621398) is 7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one.
What is the SMILES notation for 7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one?
The canonical SMILES for 7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one is O=C1C(c2ccccc2)=C2CCCCC2(O)N1CCCCCSc1ccccc1.
What is the InChIKey of 7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one?
The InChIKey is QKAPVNSCOMANPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2S/c27-24-23(20-12-4-1-5-13-20)22-16-8-9-17-25(22,28)26(24)18-10-3-11-19-29-21-14-6-2-7-15-21/h1-2,4-7,12-15,28H,3,8-11,16-19H2.
What are the key properties of 7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one?
7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one has a molecular weight of 407.58 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one is sourced from PubChem (CID 10621398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).