[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate

C22H28N2O3 — CID 25379223

IUPAC[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCC(=O)N3CC[C@@H]4CCCC[C@H]4C3)cc2c1C
InChIInChI=1S/C22H28N2O3/c1-14-15(2)23-20-8-7-17(11-19(14)20)22(26)27-13-21(25)24-10-9-16-5-3-4-6-18(16)12-24/h7-8,11,16,18,23H,3-6,9-10,12-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyXAXYFEWMZFDJEM-WMZOPIPTSA-N
MW368.48 g/mol
LogP3.98
Rot. Bonds3

About [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate

[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 25379223) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID25379223
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCC(=O)N3CC[C@@H]4CCCC[C@H]4C3)cc2c1C
InChIInChI=1S/C22H28N2O3/c1-14-15(2)23-20-8-7-17(11-19(14)20)22(26)27-13-21(25)24-10-9-16-5-3-4-6-18(16)12-24/h7-8,11,16,18,23H,3-6,9-10,12-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyXAXYFEWMZFDJEM-WMZOPIPTSA-N
XLogP3.98
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 9111860
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 9346091
(2-methoxy-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 18099294
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017772
[2-(dimethylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 18080215
(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone
CID 62046658
(2,3-dimethyl-1H-indol-5-yl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103536921
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 110126454
(2,3-dimethyl-1H-indol-5-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680498
(2,3-dimethyl-1H-indol-5-yl)-(3-ethylpiperidin-1-yl)methanone
CID 43430156
(3R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidine-3-carboxamide
CID 94784044

Frequently Asked Questions

What is the IUPAC name of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate (CID 25379223) is [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate is Cc1[nH]c2ccc(C(=O)OCC(=O)N3CC[C@@H]4CCCC[C@H]4C3)cc2c1C.
What is the InChIKey of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is XAXYFEWMZFDJEM-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-14-15(2)23-20-8-7-17(11-19(14)20)22(26)27-13-21(25)24-10-9-16-5-3-4-6-18(16)12-24/h7-8,11,16,18,23H,3-6,9-10,12-13H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 25379223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).