3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one

C20H23NO4 — CID 137373343

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one
SMILESCCCCCC(c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H23NO4/c1-2-3-4-8-15(16-11-21-17-9-6-5-7-14(16)17)20-19(24)18(23)10-13(12-22)25-20/h5-7,9-11,15,21-22,24H,2-4,8,12H2,1H3
InChIKeyHQWIDRUWMAXXDF-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.03
Rot. Bonds7

About 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one (PubChem CID 137373343) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one
PubChem CID137373343
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one
SMILESCCCCCC(c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H23NO4/c1-2-3-4-8-15(16-11-21-17-9-6-5-7-14(16)17)20-19(24)18(23)10-13(12-22)25-20/h5-7,9-11,15,21-22,24H,2-4,8,12H2,1H3
InChIKeyHQWIDRUWMAXXDF-UHFFFAOYSA-N
XLogP4.03
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one
CID 157309360
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one
CID 146510917
2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 118711656
3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one
CID 50925561
(1R)-1-(1H-indol-3-yl)hexan-1-amine;hydrochloride
CID 171197968
3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one
CID 134847614
8,8-bis(1H-indol-3-yl)octanoic acid
CID 66986806
3-[3-(1H-indol-3-yl)decanoyl]-1,3-oxazolidin-2-one
CID 102037728
1-(1H-indol-3-yl)-1-thiophen-3-yloctan-4-one
CID 147397910
N,N-diethyl-1-(1H-indol-3-yl)nonan-1-amine
CID 90025073
3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one
CID 118711666
chloro 3-(1H-indol-3-yl)octanoate
CID 175312008

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one (CID 137373343) is 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one is CCCCCC(c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one?
The InChIKey is HQWIDRUWMAXXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-2-3-4-8-15(16-11-21-17-9-6-5-7-14(16)17)20-19(24)18(23)10-13(12-22)25-20/h5-7,9-11,15,21-22,24H,2-4,8,12H2,1H3.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one has a molecular weight of 341.41 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one is sourced from PubChem (CID 137373343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).