1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one

C14H17NO3 — CID 71127731

IUPAC1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one
SMILESCOCCCC(=O)Cc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C14H17NO3/c1-18-6-2-3-11(16)7-10-9-15-14-5-4-12(17)8-13(10)14/h4-5,8-9,15,17H,2-3,6-7H2,1H3
InChIKeyUZCUJQCXUBWDDB-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.41
Rot. Bonds6

About 1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one

1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one (PubChem CID 71127731) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one.

Molecular Properties

Compound Name1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one
PubChem CID71127731
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one
SMILESCOCCCC(=O)Cc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C14H17NO3/c1-18-6-2-3-11(16)7-10-9-15-14-5-4-12(17)8-13(10)14/h4-5,8-9,15,17H,2-3,6-7H2,1H3
InChIKeyUZCUJQCXUBWDDB-UHFFFAOYSA-N
XLogP2.41
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 15949127
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
CID 142678890
3-propyl-1H-indol-5-ol
CID 15366338
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride
CID 69317062
3-[2-(dimethylamino)ethyl]-1H-indol-5-ol;hydrobromide
CID 171764243
3-(3-methoxypropyl)-5-methyl-1H-indole
CID 66596207
N-[2-(6-hydroxy-1H-indol-3-yl)ethyl]-3-methoxypropanamide
CID 84581868
3-(methoxymethyl)-1H-indole-5-carboxylic acid
CID 117175321
2-(5-fluoro-1H-indol-3-yl)-N-(2-methoxyethyl)acetamide
CID 110700233
1-(4-fluorophenyl)-4-(5-hydroxy-1H-indol-3-yl)butan-1-one
CID 157120975

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one?
The IUPAC name of 1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one (CID 71127731) is 1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one.
What is the SMILES notation for 1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one?
The canonical SMILES for 1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one is COCCCC(=O)Cc1c[nH]c2ccc(O)cc12.
What is the InChIKey of 1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one?
The InChIKey is UZCUJQCXUBWDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-18-6-2-3-11(16)7-10-9-15-14-5-4-12(17)8-13(10)14/h4-5,8-9,15,17H,2-3,6-7H2,1H3.
What are the key properties of 1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one?
1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one has a molecular weight of 247.29 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-1H-indol-3-yl)-5-methoxypentan-2-one is sourced from PubChem (CID 71127731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).