3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid

C17H23NO3 — CID 115106344

IUPAC3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid
SMILESO=C(O)CCC1Cc2ccccc2N1CC1CCOCC1
InChIInChI=1S/C17H23NO3/c19-17(20)6-5-15-11-14-3-1-2-4-16(14)18(15)12-13-7-9-21-10-8-13/h1-4,13,15H,5-12H2,(H,19,20)
InChIKeyVLAQPAQFAATDJR-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.71
Rot. Bonds5

About 3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid

3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid (PubChem CID 115106344) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid
PubChem CID115106344
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid
SMILESO=C(O)CCC1Cc2ccccc2N1CC1CCOCC1
InChIInChI=1S/C17H23NO3/c19-17(20)6-5-15-11-14-3-1-2-4-16(14)18(15)12-13-7-9-21-10-8-13/h1-4,13,15H,5-12H2,(H,19,20)
InChIKeyVLAQPAQFAATDJR-UHFFFAOYSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(cyclobutylmethyl)-2,3-dihydroindol-2-yl]ethanol
CID 115106208
N-methyl-1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propan-2-amine
CID 115106288
3-[1-(cyclobutylmethyl)-2,3-dihydroindol-2-yl]-2-methylpropanoic acid
CID 115106341
[1-(cyclopentylmethyl)-2,3-dihydroindol-2-yl]methanamine
CID 115106249
2-(2-hydroxy-2,3-dihydroindol-1-yl)acetic acid
CID 133188486
2-(1-ethyl-2,3-dihydroindol-2-yl)acetic acid
CID 115106317
1-[1-(cyclobutylmethyl)-2,3-dihydroindol-2-yl]ethanone
CID 115106312
1-(cyclopropylmethyl)-2,3-dihydroindole-2-carbaldehyde
CID 115106309
1-(cyclopropylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902942
3-[4-(2-ethylphenyl)morpholin-3-yl]propanoic acid
CID 117009412
1-(2-morpholin-4-ylethyl)-2,3-dihydroindole-2-carboxylic acid
CID 80566919
(3S)-2-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125119871

Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid (CID 115106344) is 3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid is O=C(O)CCC1Cc2ccccc2N1CC1CCOCC1.
What is the InChIKey of 3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid?
The InChIKey is VLAQPAQFAATDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c19-17(20)6-5-15-11-14-3-1-2-4-16(14)18(15)12-13-7-9-21-10-8-13/h1-4,13,15H,5-12H2,(H,19,20).
What are the key properties of 3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid?
3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid has a molecular weight of 289.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid is sourced from PubChem (CID 115106344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).