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

C19H21NO4 — CID 146510917

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one
SMILESCC(C)CC(c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H21NO4/c1-11(2)7-14(15-9-20-16-6-4-3-5-13(15)16)19-18(23)17(22)8-12(10-21)24-19/h3-6,8-9,11,14,20-21,23H,7,10H2,1-2H3
InChIKeyGBYSQYQXMJZDJX-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.50
Rot. Bonds5

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

3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one (PubChem CID 146510917) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one
PubChem CID146510917
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one
SMILESCC(C)CC(c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H21NO4/c1-11(2)7-14(15-9-20-16-6-4-3-5-13(15)16)19-18(23)17(22)8-12(10-21)24-19/h3-6,8-9,11,14,20-21,23H,7,10H2,1-2H3
InChIKeyGBYSQYQXMJZDJX-UHFFFAOYSA-N
XLogP3.50
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one
CID 137373343
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
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
3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one
CID 134847614
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
(3R)-3-(1H-indol-3-yl)butan-1-ol
CID 93483686
3-propan-2-yl-1H-indole
CID 12534824
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912
4-(1H-indol-3-yl)-2-methylhexan-1-ol
CID 174277465
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate
CID 71753501
benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one (CID 146510917) is 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one is CC(C)CC(c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one?
The InChIKey is GBYSQYQXMJZDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-11(2)7-14(15-9-20-16-6-4-3-5-13(15)16)19-18(23)17(22)8-12(10-21)24-19/h3-6,8-9,11,14,20-21,23H,7,10H2,1-2H3.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one has a molecular weight of 327.38 g/mol, XLogP of 3.50, 5 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)-3-methylbutyl]pyran-4-one is sourced from PubChem (CID 146510917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).