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

C20H27FN2O3 — CID 47029508

IUPACmethyl 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C20H27FN2O3/c1-13(14-7-9-16(21)10-8-14)22-19(24)12-23-17-6-4-3-5-15(17)11-18(23)20(25)26-2/h7-10,13,15,17-18H,3-6,11-12H2,1-2H3,(H,22,24)
InChIKeyKUCDWMBZYORNKV-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.81
Rot. Bonds5

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

methyl 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 47029508) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID47029508
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Namemethyl 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C20H27FN2O3/c1-13(14-7-9-16(21)10-8-14)22-19(24)12-23-17-6-4-3-5-15(17)11-18(23)20(25)26-2/h7-10,13,15,17-18H,3-6,11-12H2,1-2H3,(H,22,24)
InChIKeyKUCDWMBZYORNKV-UHFFFAOYSA-N
XLogP2.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

Trandolapril
CID 5484727
Trandolaprilat
CID 5464097
1H-Indole-2-carboxylic acid, 1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-, (2S,3aR,7aS)-
CID 13069290
(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
CID 162624757
1-[(S)-2-((S)-2-Mercapto-3-phenyl-propionylamino)-propionyl]-octahydro-indole-2-carboxylic acid
CID 44272755
Indolaprilat
CID 13069293
(2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride
CID 45265707
CI-907
CID 5525
Indolapril Hydrochloride
CID 10457278
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 37888437
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 9978465
H-Phe-D-gGlu-Oic-OH
CID 44316995

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 47029508) is methyl 1-[2-[1-(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-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1CC(=O)NC(C)c1ccc(F)cc1.
What is the InChIKey of methyl 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is KUCDWMBZYORNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-13(14-7-9-16(21)10-8-14)22-19(24)12-23-17-6-4-3-5-15(17)11-18(23)20(25)26-2/h7-10,13,15,17-18H,3-6,11-12H2,1-2H3,(H,22,24).
What are the key properties of methyl 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[2-[1-(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 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 47029508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).