2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone

C14H18N2O — CID 115104686

IUPAC2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1NCc2ccccc21)N1CCCC1
InChIInChI=1S/C14H18N2O/c17-14(16-7-3-4-8-16)9-13-12-6-2-1-5-11(12)10-15-13/h1-2,5-6,13,15H,3-4,7-10H2
InChIKeyFSSWHTZZECBYAL-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.84
Rot. Bonds2

About 2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone

2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 115104686) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone
PubChem CID115104686
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1NCc2ccccc21)N1CCCC1
InChIInChI=1S/C14H18N2O/c17-14(16-7-3-4-8-16)9-13-12-6-2-1-5-11(12)10-15-13/h1-2,5-6,13,15H,3-4,7-10H2
InChIKeyFSSWHTZZECBYAL-UHFFFAOYSA-N
XLogP1.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-piperidin-1-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
CID 82089589
methyl 2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]acetate
CID 86336587
1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole
CID 115105193
2-(9,10-dihydrophenanthren-9-yl)-1-pyrrolidin-1-ylethanone
CID 170552669
1-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydroisoquinolin-4-yl)propan-1-one
CID 115105112
2-(2,3-dihydro-1H-isoindol-1-yl)acetaldehyde
CID 89299506
2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]ethanol
CID 129390481
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
CID 112509738
2-[methyl(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)amino]-1-pyrrolidin-1-ylethanone
CID 103983282
piperidin-1-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260359
1-(2,3-dihydroindol-1-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
CID 112509706
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone
CID 26394370

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone (CID 115104686) is 2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone is O=C(CC1NCc2ccccc21)N1CCCC1.
What is the InChIKey of 2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is FSSWHTZZECBYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c17-14(16-7-3-4-8-16)9-13-12-6-2-1-5-11(12)10-15-13/h1-2,5-6,13,15H,3-4,7-10H2.
What are the key properties of 2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone?
2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 230.31 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 115104686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).