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

C21H30N2O5 — CID 47055435

IUPACmethyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H30N2O5/c1-26-18-9-8-14(10-19(18)27-2)12-22-20(24)13-23-16-7-5-4-6-15(16)11-17(23)21(25)28-3/h8-10,15-17H,4-7,11-13H2,1-3H3,(H,22,24)
InChIKeyMFVWQNXXWFAAPI-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.13
Rot. Bonds7

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

methyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 47055435) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID47055435
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Namemethyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H30N2O5/c1-26-18-9-8-14(10-19(18)27-2)12-22-20(24)13-23-16-7-5-4-6-15(16)11-17(23)21(25)28-3/h8-10,15-17H,4-7,11-13H2,1-3H3,(H,22,24)
InChIKeyMFVWQNXXWFAAPI-UHFFFAOYSA-N
XLogP2.13
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47055433
methyl (2S,3aS,7aR)-1-[2-(benzylcarbamoylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124838839
(2S,3aR,7aR)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143906
methyl (2S,3aR,7aR)-1-[2-(3-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 129418894
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
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 18083473
methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124743880
3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 4794325
methyl (2S,3aR,7aS)-1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98786296
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
N-[(3,4-dimethoxyphenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 17407308
N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]acetamide
CID 72905576

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 47055435) is methyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1CC(=O)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is MFVWQNXXWFAAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-26-18-9-8-14(10-19(18)27-2)12-22-20(24)13-23-16-7-5-4-6-15(16)11-17(23)21(25)28-3/h8-10,15-17H,4-7,11-13H2,1-3H3,(H,22,24).
What are the key properties of methyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 47055435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).