3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one

C22H19NO4 — CID 118711666

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one
SMILESCn1cc(C(c2ccccc2)c2oc(CO)cc(=O)c2O)c2ccccc21
InChIInChI=1S/C22H19NO4/c1-23-12-17(16-9-5-6-10-18(16)23)20(14-7-3-2-4-8-14)22-21(26)19(25)11-15(13-24)27-22/h2-12,20,24,26H,13H2,1H3
InChIKeyFQQJYOTYMKGZAK-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.51
Rot. Bonds4

About 3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one (PubChem CID 118711666) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one
PubChem CID118711666
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one
SMILESCn1cc(C(c2ccccc2)c2oc(CO)cc(=O)c2O)c2ccccc21
InChIInChI=1S/C22H19NO4/c1-23-12-17(16-9-5-6-10-18(16)23)20(14-7-3-2-4-8-14)22-21(26)19(25)11-15(13-24)27-22/h2-12,20,24,26H,13H2,1H3
InChIKeyFQQJYOTYMKGZAK-UHFFFAOYSA-N
XLogP3.51
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one
CID 134847614
3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one
CID 118711652
2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 118711656
1-methyl-3-[(S)-phenyl(thiophen-2-yl)methyl]indole
CID 92720063
[2-(1-methylindol-3-yl)-2-phenylethyl]azanium acetate
CID 155823409
2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 71825754
N,N-dimethyl-4-[(1-methylindol-3-yl)-phenylmethyl]aniline
CID 86230420
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one
CID 137373343
acetic acid;2-(1-methylindol-3-yl)-2-phenylethanamine
CID 75539416
3-[(4-fluorophenyl)-(1-methylindol-3-yl)methyl]-1-methylindole
CID 66555482
2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 3834914
1-methyl-3-[(1-methylindol-3-yl)-(2-methylphenyl)methyl]indole
CID 177441153

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one (CID 118711666) is 3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one is Cn1cc(C(c2ccccc2)c2oc(CO)cc(=O)c2O)c2ccccc21.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one?
The InChIKey is FQQJYOTYMKGZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-23-12-17(16-9-5-6-10-18(16)23)20(14-7-3-2-4-8-14)22-21(26)19(25)11-15(13-24)27-22/h2-12,20,24,26H,13H2,1H3.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one has a molecular weight of 361.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one is sourced from PubChem (CID 118711666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).