[4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate

C21H24N2O3 — CID 50970975

IUPAC[4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate
SMILESCOc1ccc2[nH]c(CNCc3cc(C)c(OC(C)=O)c(C)c3)cc2c1
InChIInChI=1S/C21H24N2O3/c1-13-7-16(8-14(2)21(13)26-15(3)24)11-22-12-18-9-17-10-19(25-4)5-6-20(17)23-18/h5-10,22-23H,11-12H2,1-4H3
InChIKeyDELLVVFVMDGQIQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.01
Rot. Bonds6

About [4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate

[4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate (PubChem CID 50970975) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate
PubChem CID50970975
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate
SMILESCOc1ccc2[nH]c(CNCc3cc(C)c(OC(C)=O)c(C)c3)cc2c1
InChIInChI=1S/C21H24N2O3/c1-13-7-16(8-14(2)21(13)26-15(3)24)11-22-12-18-9-17-10-19(25-4)5-6-20(17)23-18/h5-10,22-23H,11-12H2,1-4H3
InChIKeyDELLVVFVMDGQIQ-UHFFFAOYSA-N
XLogP4.01
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5-methoxy-1H-indol-2-yl)methyl acetate
CID 22766960
1-(5-ethyl-2-pyridinyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]methanamine
CID 131910123
3-(5-methoxy-1H-indol-2-yl)propanoic acid
CID 18987712
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
methyl 2-amino-3-(5-methoxy-1H-indol-2-yl)propanoate
CID 68805241
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
CID 119068950
2-(5-methoxy-1H-indol-2-yl)ethanamine
CID 11217728
acetic acid;(1S,3R,4R)-3-amino-4-hydroxy-N-[(5-methoxy-1H-indol-2-yl)methyl]cyclohexane-1-carboxamide
CID 155938523
3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide
CID 171139598
[2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate
CID 70622669
N-[(5-methoxy-1H-indol-2-yl)methyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
CID 77096559
N-[(5-methoxy-1H-indol-2-yl)methyl]-2-[[(2R)-oxan-2-yl]methoxy]acetamide
CID 124753443

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate?
The IUPAC name of [4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate (CID 50970975) is [4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate.
What is the SMILES notation for [4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate?
The canonical SMILES for [4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate is COc1ccc2[nH]c(CNCc3cc(C)c(OC(C)=O)c(C)c3)cc2c1.
What is the InChIKey of [4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate?
The InChIKey is DELLVVFVMDGQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-13-7-16(8-14(2)21(13)26-15(3)24)11-22-12-18-9-17-10-19(25-4)5-6-20(17)23-18/h5-10,22-23H,11-12H2,1-4H3.
What are the key properties of [4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate?
[4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate has a molecular weight of 352.43 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 50970975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).