2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid

C12H15NO2 — CID 70890581

IUPAC2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1=CC2=CC=CCC2N1
InChIInChI=1S/C12H15NO2/c1-12(2,11(14)15)10-7-8-5-3-4-6-9(8)13-10/h3-5,7,9,13H,6H2,1-2H3,(H,14,15)
InChIKeyUSSTVHKRBNDIAL-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.84
Rot. Bonds2

About 2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid

2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid (PubChem CID 70890581) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid
PubChem CID70890581
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1=CC2=CC=CCC2N1
InChIInChI=1S/C12H15NO2/c1-12(2,11(14)15)10-7-8-5-3-4-6-9(8)13-10/h3-5,7,9,13H,6H2,1-2H3,(H,14,15)
InChIKeyUSSTVHKRBNDIAL-UHFFFAOYSA-N
XLogP1.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid (CID 70890581) is 2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)C1=CC2=CC=CCC2N1.
What is the InChIKey of 2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid?
The InChIKey is USSTVHKRBNDIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-12(2,11(14)15)10-7-8-5-3-4-6-9(8)13-10/h3-5,7,9,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid?
2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid has a molecular weight of 205.26 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7a-dihydro-1H-indol-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 70890581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).