3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole

C14H19NOS — CID 145279729

IUPAC3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole
SMILESCC1=Nc2ccccc2C1(C)CCCCSO
InChIInChI=1S/C14H19NOS/c1-11-14(2,9-5-6-10-17-16)12-7-3-4-8-13(12)15-11/h3-4,7-8,16H,5-6,9-10H2,1-2H3
InChIKeyOJQSXRRXBUOWNR-UHFFFAOYSA-N
MW249.38 g/mol
LogP4.43
Rot. Bonds5

About 3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole

3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole (PubChem CID 145279729) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole.

Molecular Properties

Compound Name3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole
PubChem CID145279729
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole
SMILESCC1=Nc2ccccc2C1(C)CCCCSO
InChIInChI=1S/C14H19NOS/c1-11-14(2,9-5-6-10-17-16)12-7-3-4-8-13(12)15-11/h3-4,7-8,16H,5-6,9-10H2,1-2H3
InChIKeyOJQSXRRXBUOWNR-UHFFFAOYSA-N
XLogP4.43
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethylindol-3-yl)butanoic acid
CID 59360624
2-(2,3-dimethylindol-3-yl)ethylphosphonic acid
CID 58084036
bis(2,3,3-trimethylindole);dihydrobromide
CID 175169971
(3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid
CID 58915156
2,3-dimethylindole-3-carbaldehyde
CID 174957699
N-[(E)-3-[(3R)-2,3-dimethylindol-3-yl]prop-1-enyl]-N-phenylbenzenesulfonamide
CID 122400482
3-[5-(2,6-dimethyl-3H-indol-3-yl)pentyl]-2,3,6-trimethylindole
CID 143539273
2-[5-(2,3-dimethylindol-3-yl)-6-phosphonohexyl]propanedioic acid
CID 66725315
2-(2,3-dimethylindol-3-yl)-4-methoxyphenol
CID 101145578
4-(fluoromethyl)-2,4-dimethyl-3,1-benzoxazine
CID 154714067
ethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate
CID 162183885
1-(3,3-dimethylindol-2-yl)ethanone
CID 2752622

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole?
The IUPAC name of 3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole (CID 145279729) is 3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole.
What is the SMILES notation for 3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole?
The canonical SMILES for 3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole is CC1=Nc2ccccc2C1(C)CCCCSO.
What is the InChIKey of 3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole?
The InChIKey is OJQSXRRXBUOWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-11-14(2,9-5-6-10-17-16)12-7-3-4-8-13(12)15-11/h3-4,7-8,16H,5-6,9-10H2,1-2H3.
What are the key properties of 3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole?
3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole has a molecular weight of 249.38 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxysulfanylbutyl)-2,3-dimethylindole is sourced from PubChem (CID 145279729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).