2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid

C13H17NO3 — CID 82163455

IUPAC2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCOCCCN1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H17NO3/c1-17-6-2-5-14-8-11-4-3-10(13(15)16)7-12(11)9-14/h3-4,7H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyIPTORHCYLNJGDS-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.74
Rot. Bonds5

About 2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 82163455) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID82163455
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCOCCCN1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H17NO3/c1-17-6-2-5-14-8-11-4-3-10(13(15)16)7-12(11)9-14/h3-4,7H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyIPTORHCYLNJGDS-UHFFFAOYSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 82163493
2-(3-methoxypropylsulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997430
2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163503
1-(3-methoxypropyl)-2-oxo-3H-indole-5-carboxylic acid
CID 102711072
5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid
CID 82164020
1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone
CID 82163868
2-(2-amino-3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999397
2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 107045044
2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103019250
1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711328
2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999972
3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid
CID 80725792

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 82163455) is 2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid is COCCCN1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is IPTORHCYLNJGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-6-2-5-14-8-11-4-3-10(13(15)16)7-12(11)9-14/h3-4,7H,2,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 82163455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).