1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H25FN2O3 — CID 126794486

IUPAC1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(NC(=O)CN1C(C(=O)O)CC2CCCCC21)c1ccc(F)cc1
InChIInChI=1S/C19H25FN2O3/c1-12(13-6-8-15(20)9-7-13)21-18(23)11-22-16-5-3-2-4-14(16)10-17(22)19(24)25/h6-9,12,14,16-17H,2-5,10-11H2,1H3,(H,21,23)(H,24,25)
InChIKeyQFNNECHLMBJTHY-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.72
Rot. Bonds5

About 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 126794486) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID126794486
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(NC(=O)CN1C(C(=O)O)CC2CCCCC21)c1ccc(F)cc1
InChIInChI=1S/C19H25FN2O3/c1-12(13-6-8-15(20)9-7-13)21-18(23)11-22-16-5-3-2-4-14(16)10-17(22)19(24)25/h6-9,12,14,16-17H,2-5,10-11H2,1H3,(H,21,23)(H,24,25)
InChIKeyQFNNECHLMBJTHY-UHFFFAOYSA-N
XLogP2.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 126794486) is 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(NC(=O)CN1C(C(=O)O)CC2CCCCC21)c1ccc(F)cc1.
What is the InChIKey of 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is QFNNECHLMBJTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-12(13-6-8-15(20)9-7-13)21-18(23)11-22-16-5-3-2-4-14(16)10-17(22)19(24)25/h6-9,12,14,16-17H,2-5,10-11H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 126794486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).