1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid

C15H21NO3 — CID 106454812

IUPAC1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid
SMILESCC(C)COCCN1CCc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H21NO3/c1-11(2)10-19-8-7-16-6-5-12-3-4-13(15(17)18)9-14(12)16/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyZXHAYYDNKPOJJF-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.42
Rot. Bonds6

About 1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid

1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid (PubChem CID 106454812) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid
PubChem CID106454812
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid
SMILESCC(C)COCCN1CCc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H21NO3/c1-11(2)10-19-8-7-16-6-5-12-3-4-13(15(17)18)9-14(12)16/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyZXHAYYDNKPOJJF-UHFFFAOYSA-N
XLogP2.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.42
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

1-(2-propan-2-yloxyethyl)-2,3-dihydroindole-6-carboxylic acid
CID 113382494
1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid
CID 106453920
1-(2-methylpropyl)-3,4-dihydro-2H-quinoline-7-carboxylic acid
CID 82263645
N-[1-(2-ethoxyethyl)-2,3-dihydroindol-6-yl]benzamide
CID 142743444
N-ethyl-1-[1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindol-5-yl]ethanamine
CID 106449089
1-[1-[2-(2-methylpropoxy)ethyl]-3,4-dihydro-2H-quinolin-6-yl]ethanamine
CID 106449096
1-[1-(methylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-6-carboxylic acid
CID 113382483
1-(2,4-dimethylpentyl)-2,3-dihydroindole-5-carboxylic acid
CID 114200376
1-(2-ethoxyethyl)-2,3-dihydroindol-6-amine
CID 43457237
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-6-carboxylic acid
CID 113382385
1-acetyl-2,3-dihydroindole-6-carboxylic acid
CID 82609550
4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 114103852

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid?
The IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid (CID 106454812) is 1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid is CC(C)COCCN1CCc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid?
The InChIKey is ZXHAYYDNKPOJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(2)10-19-8-7-16-6-5-12-3-4-13(15(17)18)9-14(12)16/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid?
1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropoxy)ethyl]-2,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 106454812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).