3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid

C12H16N2O2 — CID 114456468

IUPAC3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid
SMILESCC(CN1CCc2cccc(N)c21)C(=O)O
InChIInChI=1S/C12H16N2O2/c1-8(12(15)16)7-14-6-5-9-3-2-4-10(13)11(9)14/h2-4,8H,5-7,13H2,1H3,(H,15,16)
InChIKeyBROJKBZGRRUCDE-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.35
Rot. Bonds3

About 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid

3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid (PubChem CID 114456468) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid
PubChem CID114456468
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid
SMILESCC(CN1CCc2cccc(N)c21)C(=O)O
InChIInChI=1S/C12H16N2O2/c1-8(12(15)16)7-14-6-5-9-3-2-4-10(13)11(9)14/h2-4,8H,5-7,13H2,1H3,(H,15,16)
InChIKeyBROJKBZGRRUCDE-UHFFFAOYSA-N
XLogP1.35
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate
CID 114456149
3-(7-amino-2,3-dihydroindol-1-yl)propanoic acid
CID 114456211
2-(7-amino-2,3-dihydroindol-1-yl)-N,N-dimethylacetamide
CID 114456689
3-(7-amino-2,3-dihydroindol-1-yl)-N-propan-2-ylpropanamide
CID 114456373
2-(7-amino-2,3-dihydroindol-1-yl)-N-methylacetamide
CID 114456417
methyl 3-(7-amino-2,3-dihydroindol-1-yl)propanoate
CID 114456156
2-(7-amino-2,3-dihydroindol-1-yl)-N-ethyl-N-methylacetamide
CID 114456671
3-[1-(2-methylpropyl)-2,3-dihydroindol-7-yl]propanoic acid
CID 115105715
1-nonyl-2,3-dihydroindol-7-amine
CID 114456337
6-(7-amino-2,3-dihydroindol-1-yl)hexan-1-ol
CID 107705678
2-(7-amino-2,3-dihydroindol-1-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 114456579
1-(2,4-dimethylpentyl)-3,4-dihydro-2H-quinolin-8-amine
CID 114201164

Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid (CID 114456468) is 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid is CC(CN1CCc2cccc(N)c21)C(=O)O.
What is the InChIKey of 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid?
The InChIKey is BROJKBZGRRUCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8(12(15)16)7-14-6-5-9-3-2-4-10(13)11(9)14/h2-4,8H,5-7,13H2,1H3,(H,15,16).
What are the key properties of 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid?
3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 114456468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).