5-(1,3-dihydroisoindol-2-yl)pentanoic acid

C13H17NO2 — CID 2063858

IUPAC5-(1,3-dihydroisoindol-2-yl)pentanoic acid
SMILESO=C(O)CCCCN1Cc2ccccc2C1
InChIInChI=1S/C13H17NO2/c15-13(16)7-3-4-8-14-9-11-5-1-2-6-12(11)10-14/h1-2,5-6H,3-4,7-10H2,(H,15,16)
InChIKeyMAIUSPSELRFJHV-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.26
Rot. Bonds5

About 5-(1,3-dihydroisoindol-2-yl)pentanoic acid

5-(1,3-dihydroisoindol-2-yl)pentanoic acid (PubChem CID 2063858) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 5-(1,3-dihydroisoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1,3-dihydroisoindol-2-yl)pentanoic acid
PubChem CID2063858
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name5-(1,3-dihydroisoindol-2-yl)pentanoic acid
SMILESO=C(O)CCCCN1Cc2ccccc2C1
InChIInChI=1S/C13H17NO2/c15-13(16)7-3-4-8-14-9-11-5-1-2-6-12(11)10-14/h1-2,5-6H,3-4,7-10H2,(H,15,16)
InChIKeyMAIUSPSELRFJHV-UHFFFAOYSA-N
XLogP2.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid
CID 82164020
6-(9H-acridin-10-yl)hexanoic acid
CID 66643396
2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid
CID 121497297
4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid
CID 82164089
5-(4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaen-4-yl)pentanoic acid
CID 10360338
7-(1,3-dihydroisoindol-2-yl)heptan-1-ol
CID 165175514
5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 18870951
7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid
CID 62230506
4-(1,3-dihydroisoindol-2-yl)butan-1-amine
CID 62205174
8-[(1R)-1-hydroxy-1,3-dihydroisoindol-2-yl]octanoic acid
CID 58665157
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid
CID 22662959

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroisoindol-2-yl)pentanoic acid?
The IUPAC name of 5-(1,3-dihydroisoindol-2-yl)pentanoic acid (CID 2063858) is 5-(1,3-dihydroisoindol-2-yl)pentanoic acid.
What is the SMILES notation for 5-(1,3-dihydroisoindol-2-yl)pentanoic acid?
The canonical SMILES for 5-(1,3-dihydroisoindol-2-yl)pentanoic acid is O=C(O)CCCCN1Cc2ccccc2C1.
What is the InChIKey of 5-(1,3-dihydroisoindol-2-yl)pentanoic acid?
The InChIKey is MAIUSPSELRFJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-13(16)7-3-4-8-14-9-11-5-1-2-6-12(11)10-14/h1-2,5-6H,3-4,7-10H2,(H,15,16).
What are the key properties of 5-(1,3-dihydroisoindol-2-yl)pentanoic acid?
5-(1,3-dihydroisoindol-2-yl)pentanoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroisoindol-2-yl)pentanoic acid is sourced from PubChem (CID 2063858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).