1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid

C22H22N2O5 — CID 120691372

IUPAC1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCOc1ccc(C)cc1N1CC(C(=O)N2CC(C(=O)O)c3ccccc32)CC1=O
InChIInChI=1S/C22H22N2O5/c1-13-7-8-19(29-2)18(9-13)23-11-14(10-20(23)25)21(26)24-12-16(22(27)28)15-5-3-4-6-17(15)24/h3-9,14,16H,10-12H2,1-2H3,(H,27,28)
InChIKeyXOHDZQWZZMRGAG-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.57
Rot. Bonds4

About 1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid

1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 120691372) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID120691372
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCOc1ccc(C)cc1N1CC(C(=O)N2CC(C(=O)O)c3ccccc32)CC1=O
InChIInChI=1S/C22H22N2O5/c1-13-7-8-19(29-2)18(9-13)23-11-14(10-20(23)25)21(26)24-12-16(22(27)28)15-5-3-4-6-17(15)24/h3-9,14,16H,10-12H2,1-2H3,(H,27,28)
InChIKeyXOHDZQWZZMRGAG-UHFFFAOYSA-N
XLogP2.57
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid with MolForge

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Related Compounds

1-[2-(2-methoxy-5-methylphenyl)acetyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691732
(4R)-1-(2-methoxy-5-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 41025662
(3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952420
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122114295
1-(2-methoxy-5-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 119401734
1-(2-methoxy-5-methylphenyl)-4-[2-(2-methylphenyl)morpholine-4-carbonyl]pyrrolidin-2-one
CID 102558175
(4-methoxyphenyl) 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42999797
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634542
(4S)-4-(2,3-dihydroindole-1-carbonyl)-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one
CID 9395508
1-(2-methoxy-5-methylphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561638
1-(2-methoxy-5-methylphenyl)-5-oxo-N,N-di(propan-2-yl)pyrrolidine-3-carboxamide
CID 56530400

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid (CID 120691372) is 1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid is COc1ccc(C)cc1N1CC(C(=O)N2CC(C(=O)O)c3ccccc32)CC1=O.
What is the InChIKey of 1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is XOHDZQWZZMRGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13-7-8-19(29-2)18(9-13)23-11-14(10-20(23)25)21(26)24-12-16(22(27)28)15-5-3-4-6-17(15)24/h3-9,14,16H,10-12H2,1-2H3,(H,27,28).
What are the key properties of 1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid?
1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 120691372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).