2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid

C12H19NO2 — CID 82750311

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid
SMILESC=C(CN1CCC2CCCCC21)C(=O)O
InChIInChI=1S/C12H19NO2/c1-9(12(14)15)8-13-7-6-10-4-2-3-5-11(10)13/h10-11H,1-8H2,(H,14,15)
InChIKeyJRWDCKTXNJMERL-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.89
Rot. Bonds3

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid (PubChem CID 82750311) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid
PubChem CID82750311
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid
SMILESC=C(CN1CCC2CCCCC21)C(=O)O
InChIInChI=1S/C12H19NO2/c1-9(12(14)15)8-13-7-6-10-4-2-3-5-11(10)13/h10-11H,1-8H2,(H,14,15)
InChIKeyJRWDCKTXNJMERL-UHFFFAOYSA-N
XLogP1.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid (CID 82750311) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid is C=C(CN1CCC2CCCCC21)C(=O)O.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid?
The InChIKey is JRWDCKTXNJMERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-9(12(14)15)8-13-7-6-10-4-2-3-5-11(10)13/h10-11H,1-8H2,(H,14,15).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid has a molecular weight of 209.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 82750311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).