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

C20H27FN2O3 — CID 47029503

IUPACmethyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C20H27FN2O3/c1-26-20(25)18-12-15-4-2-3-5-17(15)23(18)13-19(24)22-11-10-14-6-8-16(21)9-7-14/h6-9,15,17-18H,2-5,10-13H2,1H3,(H,22,24)
InChIKeyBKILBIOFQJOBOM-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.29
Rot. Bonds6

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

methyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 47029503) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID47029503
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Namemethyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C20H27FN2O3/c1-26-20(25)18-12-15-4-2-3-5-17(15)23(18)13-19(24)22-11-10-14-6-8-16(21)9-7-14/h6-9,15,17-18H,2-5,10-13H2,1H3,(H,22,24)
InChIKeyBKILBIOFQJOBOM-UHFFFAOYSA-N
XLogP2.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 47029503) is methyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1CC(=O)NCCc1ccc(F)cc1.
What is the InChIKey of methyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is BKILBIOFQJOBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-26-20(25)18-12-15-4-2-3-5-17(15)23(18)13-19(24)22-11-10-14-6-8-16(21)9-7-14/h6-9,15,17-18H,2-5,10-13H2,1H3,(H,22,24).
What are the key properties of methyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 47029503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).