1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one

C21H23NO3S — CID 67686971

IUPAC1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one
SMILESCCCCCC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)[nH]c2ccccc12
InChIInChI=1S/C21H23NO3S/c1-3-4-5-10-19(23)20-17-8-6-7-9-18(17)22-21(20)26(24,25)16-13-11-15(2)12-14-16/h6-9,11-14,22H,3-5,10H2,1-2H3
InChIKeyOZZCTZJPBNIOIO-UHFFFAOYSA-N
MW369.49 g/mol
LogP5.07
Rot. Bonds7

About 1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one

1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one (PubChem CID 67686971) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one
PubChem CID67686971
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one
SMILESCCCCCC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)[nH]c2ccccc12
InChIInChI=1S/C21H23NO3S/c1-3-4-5-10-19(23)20-17-8-6-7-9-18(17)22-21(20)26(24,25)16-13-11-15(2)12-14-16/h6-9,11-14,22H,3-5,10H2,1-2H3
InChIKeyOZZCTZJPBNIOIO-UHFFFAOYSA-N
XLogP5.07
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one?
The IUPAC name of 1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one (CID 67686971) is 1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one is CCCCCC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)[nH]c2ccccc12.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one?
The InChIKey is OZZCTZJPBNIOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-3-4-5-10-19(23)20-17-8-6-7-9-18(17)22-21(20)26(24,25)16-13-11-15(2)12-14-16/h6-9,11-14,22H,3-5,10H2,1-2H3.
What are the key properties of 1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one?
1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one has a molecular weight of 369.49 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]hexan-1-one is sourced from PubChem (CID 67686971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).