methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate

C21H24N2O3 — CID 11131923

IUPACmethyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate
SMILESCOC(=O)C1=CCC[C@@H]2CN(CCc3c[nH]c4ccccc34)C(=O)C[C@H]12
InChIInChI=1S/C21H24N2O3/c1-26-21(25)17-7-4-5-15-13-23(20(24)11-18(15)17)10-9-14-12-22-19-8-3-2-6-16(14)19/h2-3,6-8,12,15,18,22H,4-5,9-11,13H2,1H3/t15-,18+/m1/s1
InChIKeyGAVCBEVWMLLOIM-QAPCUYQASA-N
MW352.43 g/mol
LogP3.07
Rot. Bonds4

About methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate

methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate (PubChem CID 11131923) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate
PubChem CID11131923
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate
SMILESCOC(=O)C1=CCC[C@@H]2CN(CCc3c[nH]c4ccccc34)C(=O)C[C@H]12
InChIInChI=1S/C21H24N2O3/c1-26-21(25)17-7-4-5-15-13-23(20(24)11-18(15)17)10-9-14-12-22-19-8-3-2-6-16(14)19/h2-3,6-8,12,15,18,22H,4-5,9-11,13H2,1H3/t15-,18+/m1/s1
InChIKeyGAVCBEVWMLLOIM-QAPCUYQASA-N
XLogP3.07
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate with MolForge

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Related Compounds

(3S)-1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 6967212
1-[2-(1H-indol-3-yl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 113184900
N-(2,3-dimethylphenyl)-1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113184916
4-ethenyl-1-[2-(1H-indol-3-yl)ethyl]pyrrolidin-2-one
CID 168685303
N-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 113182459
methyl 1-[2-(1H-indol-3-yl)ethyl]-7,7a-dimethyl-2,3,3a,7-tetrahydropyrano[3,4-b]pyrrole-4-carboxylate
CID 145183493
N-(3,4-dimethylphenyl)-1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46172106
1-[2-(1H-indol-3-yl)ethyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113184907
O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate
CID 11200876
[(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] methyl carbonate
CID 70459591
N-(4-cyanophenyl)-1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113184948
N-[(3R)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-(1H-indol-3-yl)butanamide
CID 95712428

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate?
The IUPAC name of methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate (CID 11131923) is methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate.
What is the SMILES notation for methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate?
The canonical SMILES for methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate is COC(=O)C1=CCC[C@@H]2CN(CCc3c[nH]c4ccccc34)C(=O)C[C@H]12.
What is the InChIKey of methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate?
The InChIKey is GAVCBEVWMLLOIM-QAPCUYQASA-N. The full InChI is InChI=1S/C21H24N2O3/c1-26-21(25)17-7-4-5-15-13-23(20(24)11-18(15)17)10-9-14-12-22-19-8-3-2-6-16(14)19/h2-3,6-8,12,15,18,22H,4-5,9-11,13H2,1H3/t15-,18+/m1/s1.
What are the key properties of methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate?
methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate is sourced from PubChem (CID 11131923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).