2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate

C19H18NO4- — CID 57374959

IUPAC2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate
SMILESCCC(C(=O)[O-])C1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C19H19NO4/c1-2-14(17(21)22)19(24)15-10-6-7-11-16(15)20(18(19)23)12-13-8-4-3-5-9-13/h3-11,14,24H,2,12H2,1H3,(H,21,22)/p-1
InChIKeyWPGXIIDTZFOFSF-UHFFFAOYSA-M
MW324.36 g/mol
LogP1.20
Rot. Bonds5

About 2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate

2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate (PubChem CID 57374959) has the molecular formula C19H18NO4- and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate.

Molecular Properties

Compound Name2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate
PubChem CID57374959
Molecular FormulaC19H18NO4-
Molecular Weight324.36 g/mol
Exact Mass324.12
IUPAC Name2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate
SMILESCCC(C(=O)[O-])C1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C19H19NO4/c1-2-14(17(21)22)19(24)15-10-6-7-11-16(15)20(18(19)23)12-13-8-4-3-5-9-13/h3-11,14,24H,2,12H2,1H3,(H,21,22)/p-1
InChIKeyWPGXIIDTZFOFSF-UHFFFAOYSA-M
XLogP1.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one
CID 134947968
1-benzyl-3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxyindol-2-one
CID 2976468
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281362
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 175205314
(3R)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[(2R)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281273
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 1088093

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate?
The IUPAC name of 2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate (CID 57374959) is 2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate.
What is the SMILES notation for 2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate?
The canonical SMILES for 2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate is CCC(C(=O)[O-])C1(O)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate?
The InChIKey is WPGXIIDTZFOFSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19NO4/c1-2-14(17(21)22)19(24)15-10-6-7-11-16(15)20(18(19)23)12-13-8-4-3-5-9-13/h3-11,14,24H,2,12H2,1H3,(H,21,22)/p-1.
What are the key properties of 2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate?
2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate has a molecular weight of 324.36 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate is sourced from PubChem (CID 57374959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).