3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid

C12H15NO3 — CID 83755617

IUPAC3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid
SMILESCOc1ccc2c(c1)CCN2CCC(=O)O
InChIInChI=1S/C12H15NO3/c1-16-10-2-3-11-9(8-10)4-6-13(11)7-5-12(14)15/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyXUBHGLFERXPRNZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.53
Rot. Bonds4

About 3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid

3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid (PubChem CID 83755617) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid
PubChem CID83755617
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid
SMILESCOc1ccc2c(c1)CCN2CCC(=O)O
InChIInChI=1S/C12H15NO3/c1-16-10-2-3-11-9(8-10)4-6-13(11)7-5-12(14)15/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyXUBHGLFERXPRNZ-UHFFFAOYSA-N
XLogP1.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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CID 130247458
CID 130247458
CID 130247631
CID 130247631
CID 12626091
CID 12626091
CID 12764254
CID 12764254
CID 10797090
CID 10797090
CID 20035668
CID 20035668
CID 131769936
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CID 46233358
CID 46233358

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid?
The IUPAC name of 3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid (CID 83755617) is 3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid is COc1ccc2c(c1)CCN2CCC(=O)O.
What is the InChIKey of 3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid?
The InChIKey is XUBHGLFERXPRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-10-2-3-11-9(8-10)4-6-13(11)7-5-12(14)15/h2-3,8H,4-7H2,1H3,(H,14,15).
What are the key properties of 3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid?
3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2,3-dihydroindol-1-yl)propanoic acid is sourced from PubChem (CID 83755617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).