3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one

C19H21NO4 — CID 69135100

IUPAC3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one
SMILESCC(C)CC1OC(=O)C(C(=O)CCc2c[nH]c3ccccc23)=C1O
InChIInChI=1S/C19H21NO4/c1-11(2)9-16-18(22)17(19(23)24-16)15(21)8-7-12-10-20-14-6-4-3-5-13(12)14/h3-6,10-11,16,20,22H,7-9H2,1-2H3
InChIKeyFHVNEFIFFSGUOL-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.45
Rot. Bonds6

About 3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one

3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one (PubChem CID 69135100) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one
PubChem CID69135100
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one
SMILESCC(C)CC1OC(=O)C(C(=O)CCc2c[nH]c3ccccc23)=C1O
InChIInChI=1S/C19H21NO4/c1-11(2)9-16-18(22)17(19(23)24-16)15(21)8-7-12-10-20-14-6-4-3-5-13(12)14/h3-6,10-11,16,20,22H,7-9H2,1-2H3
InChIKeyFHVNEFIFFSGUOL-UHFFFAOYSA-N
XLogP3.45
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-(1H-indol-3-yl)-4-methylpentan-3-one
CID 154964513
3-[2-(1H-indol-3-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione
CID 11426973
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)propyl]propanamide
CID 70207021
3-(1H-indol-3-yl)-N-(1-methoxypropan-2-yl)propanamide
CID 18074487
1-(1H-indol-3-yl)hexan-3-one
CID 166814803
3-(1H-indol-3-yl)-N-methyl-N-(4-methylpentan-2-yl)propanamide
CID 42951930
3-(1H-indol-3-yl)propanoyloxidanium
CID 142492757
4-(1H-indol-3-yl)butan-2-amine;4-(1H-indol-3-yl)butan-2-one
CID 158100790
N-(1-hydroxy-4-methylpentan-2-yl)-4-(1H-indol-3-yl)butanamide
CID 110902772
3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 582677
N-(2-cyclopropylpropyl)-4-(1H-indol-3-yl)butanamide
CID 115591193
N-(2-amino-3-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 64539569

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one?
The IUPAC name of 3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one (CID 69135100) is 3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one is CC(C)CC1OC(=O)C(C(=O)CCc2c[nH]c3ccccc23)=C1O.
What is the InChIKey of 3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one?
The InChIKey is FHVNEFIFFSGUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-11(2)9-16-18(22)17(19(23)24-16)15(21)8-7-12-10-20-14-6-4-3-5-13(12)14/h3-6,10-11,16,20,22H,7-9H2,1-2H3.
What are the key properties of 3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one?
3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one has a molecular weight of 327.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[3-(1H-indol-3-yl)propanoyl]-2-(2-methylpropyl)-2H-furan-5-one is sourced from PubChem (CID 69135100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).