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

C20H27ClN2O3 — CID 55663595

IUPACmethyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(=O)NC(C)c1ccccc1Cl
InChIInChI=1S/C20H27ClN2O3/c1-13(15-8-4-5-9-16(15)21)22-19(24)12-23-17-10-6-3-7-14(17)11-18(23)20(25)26-2/h4-5,8-9,13-14,17-18H,3,6-7,10-12H2,1-2H3,(H,22,24)
InChIKeyPCVCJGJIEKVPEB-UHFFFAOYSA-N
MW378.90 g/mol
LogP3.32
Rot. Bonds5

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

methyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 55663595) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is methyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID55663595
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Namemethyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(=O)NC(C)c1ccccc1Cl
InChIInChI=1S/C20H27ClN2O3/c1-13(15-8-4-5-9-16(15)21)22-19(24)12-23-17-10-6-3-7-14(17)11-18(23)20(25)26-2/h4-5,8-9,13-14,17-18H,3,6-7,10-12H2,1-2H3,(H,22,24)
InChIKeyPCVCJGJIEKVPEB-UHFFFAOYSA-N
XLogP3.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124743880
methyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 56541229
methyl (2S,3aS,7aR)-1-[2-(benzylcarbamoylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124838839
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 92508260
methyl (2S,3aR,7aR)-1-[2-(3-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 129418894
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894573
methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124726790
ethyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 46800821
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756641
methyl (2S,3aS,7aR)-1-[2-oxo-2-(quinolin-5-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124789926
bicyclo[3.1.0]hexane;1-(2-chlorophenyl)ethylurea
CID 174302962
methyl 1-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47055433

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 55663595) is methyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1CC(=O)NC(C)c1ccccc1Cl.
What is the InChIKey of methyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is PCVCJGJIEKVPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-13(15-8-4-5-9-16(15)21)22-19(24)12-23-17-10-6-3-7-14(17)11-18(23)20(25)26-2/h4-5,8-9,13-14,17-18H,3,6-7,10-12H2,1-2H3,(H,22,24).
What are the key properties of methyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 378.90 g/mol, XLogP of 3.32, 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-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 55663595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).