2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid

C22H22N2O5 — CID 143335596

IUPAC2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid
SMILESCC(=O)C1(NC(=O)CCc2ccccc2)C(=O)N(CC(=O)O)c2ccc(C)cc21
InChIInChI=1S/C22H22N2O5/c1-14-8-10-18-17(12-14)22(15(2)25,21(29)24(18)13-20(27)28)23-19(26)11-9-16-6-4-3-5-7-16/h3-8,10,12H,9,11,13H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyQPLTXEWOVNCSOM-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.96
Rot. Bonds7

About 2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid

2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid (PubChem CID 143335596) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid
PubChem CID143335596
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid
SMILESCC(=O)C1(NC(=O)CCc2ccccc2)C(=O)N(CC(=O)O)c2ccc(C)cc21
InChIInChI=1S/C22H22N2O5/c1-14-8-10-18-17(12-14)22(15(2)25,21(29)24(18)13-20(27)28)23-19(26)11-9-16-6-4-3-5-7-16/h3-8,10,12H,9,11,13H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyQPLTXEWOVNCSOM-UHFFFAOYSA-N
XLogP1.96
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5'-methyl-1'-(2-phenylethyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione
CID 24820885
N-[(4-chlorophenyl)methyl]-2-(3,3,5-trimethyl-2-oxoindol-1-yl)acetamide
CID 53057430
1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 162398531
N-benzyl-2-[(2S)-3-(4-fluorophenyl)-5'-methyl-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]acetamide
CID 41198215
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
N-(4-ethylphenyl)-2-(3,3,5-trimethyl-2-oxoindol-1-yl)acetamide
CID 53057444
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
N-(2-bromo-4-methylphenyl)-3-phenylpropanamide
CID 730069
1-benzyl-3-hydroxy-5-methyl-3-[(E)-1-phenylprop-1-enyl]indol-2-one
CID 132571208
N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide
CID 46762008
2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid
CID 169408237

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid (CID 143335596) is 2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid is CC(=O)C1(NC(=O)CCc2ccccc2)C(=O)N(CC(=O)O)c2ccc(C)cc21.
What is the InChIKey of 2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid?
The InChIKey is QPLTXEWOVNCSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14-8-10-18-17(12-14)22(15(2)25,21(29)24(18)13-20(27)28)23-19(26)11-9-16-6-4-3-5-7-16/h3-8,10,12H,9,11,13H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid?
2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid has a molecular weight of 394.43 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-methyl-2-oxo-3-(3-phenylpropanoylamino)indol-1-yl]acetic acid is sourced from PubChem (CID 143335596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).