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

C22H19NO4 — CID 134847614

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one
SMILESCc1[nH]c2ccccc2c1C(c1ccccc1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C22H19NO4/c1-13-19(16-9-5-6-10-17(16)23-13)20(14-7-3-2-4-8-14)22-21(26)18(25)11-15(12-24)27-22/h2-11,20,23-24,26H,12H2,1H3
InChIKeyRVZNYRCSYZSEHF-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.81
Rot. Bonds4

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

3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one (PubChem CID 134847614) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one
PubChem CID134847614
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one
SMILESCc1[nH]c2ccccc2c1C(c1ccccc1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C22H19NO4/c1-13-19(16-9-5-6-10-17(16)23-13)20(14-7-3-2-4-8-14)22-21(26)18(25)11-15(12-24)27-22/h2-11,20,23-24,26H,12H2,1H3
InChIKeyRVZNYRCSYZSEHF-UHFFFAOYSA-N
XLogP3.81
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one
CID 118711652
3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one
CID 118711666
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-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one
CID 146510917
2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 71825762
3-[(4-fluorophenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
CID 4198221
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one
CID 137373343
(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one
CID 101252963
(2R,3S)-3-(2-methyl-1H-indol-3-yl)-3-phenylpropane-1,2-diol
CID 102355251
4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline
CID 2848664
2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 71825754

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one (CID 134847614) is 3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one is Cc1[nH]c2ccccc2c1C(c1ccccc1)c1oc(CO)cc(=O)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one?
The InChIKey is RVZNYRCSYZSEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-13-19(16-9-5-6-10-17(16)23-13)20(14-7-3-2-4-8-14)22-21(26)18(25)11-15(12-24)27-22/h2-11,20,23-24,26H,12H2,1H3.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one has a molecular weight of 361.40 g/mol, XLogP of 3.81, 4 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-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one is sourced from PubChem (CID 134847614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).