3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one

C22H22N2O2 — CID 56866029

IUPAC3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one
SMILESCN1C(=O)C(CC(=O)N2CC=CC2)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C22H22N2O2/c1-23-19-12-6-5-11-18(19)22(21(23)26,15-17-9-3-2-4-10-17)16-20(25)24-13-7-8-14-24/h2-12H,13-16H2,1H3
InChIKeyMWBOYCMNLNJKBT-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.93
Rot. Bonds4

About 3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one

3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one (PubChem CID 56866029) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one.

Molecular Properties

Compound Name3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one
PubChem CID56866029
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one
SMILESCN1C(=O)C(CC(=O)N2CC=CC2)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C22H22N2O2/c1-23-19-12-6-5-11-18(19)22(21(23)26,15-17-9-3-2-4-10-17)16-20(25)24-13-7-8-14-24/h2-12H,13-16H2,1H3
InChIKeyMWBOYCMNLNJKBT-UHFFFAOYSA-N
XLogP2.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-benzyl-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-methylindol-2-one
CID 95445255
3-benzyl-1-methyl-3-(2-oxo-2-piperazin-1-ylethyl)indol-2-one;hydrochloride
CID 154892331
(3R)-3-benzyl-1-methyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]indol-2-one
CID 95502874
1-[2-[(3S)-3-benzyl-1-methyl-2-oxoindol-3-yl]acetyl]piperidine-4-carbonitrile
CID 95525386
3-benzyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1-methylindol-2-one
CID 56878785
(3R)-3-benzyl-1-methyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]indol-2-one
CID 95402504
2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-phenylacetamide
CID 56873238
2-[(3S)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-propan-2-ylacetamide
CID 95555970
2-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-ethyl-N-methylacetamide
CID 95550196
2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N,N-bis(2-hydroxyethyl)acetamide
CID 56877849
2-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
CID 95532207
2-[(3S)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 95402100

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one?
The IUPAC name of 3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one (CID 56866029) is 3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one.
What is the SMILES notation for 3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one?
The canonical SMILES for 3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one is CN1C(=O)C(CC(=O)N2CC=CC2)(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one?
The InChIKey is MWBOYCMNLNJKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-23-19-12-6-5-11-18(19)22(21(23)26,15-17-9-3-2-4-10-17)16-20(25)24-13-7-8-14-24/h2-12H,13-16H2,1H3.
What are the key properties of 3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one?
3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one has a molecular weight of 346.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one is sourced from PubChem (CID 56866029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).