methyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate

C25H28N2O6 — CID 70392661

IUPACmethyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(CC(=O)c2cn(CC(=O)OC(C)(C)C)c3ccc(N)cc23)c(OC)c1
InChIInChI=1S/C25H28N2O6/c1-25(2,3)33-23(29)14-27-13-19(18-12-17(26)8-9-20(18)27)21(28)10-15-6-7-16(24(30)32-5)11-22(15)31-4/h6-9,11-13H,10,14,26H2,1-5H3
InChIKeyYCQMTVKVPJDJTQ-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.79
Rot. Bonds7

About methyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate

methyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate (PubChem CID 70392661) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is methyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate
PubChem CID70392661
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Namemethyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(CC(=O)c2cn(CC(=O)OC(C)(C)C)c3ccc(N)cc23)c(OC)c1
InChIInChI=1S/C25H28N2O6/c1-25(2,3)33-23(29)14-27-13-19(18-12-17(26)8-9-20(18)27)21(28)10-15-6-7-16(24(30)32-5)11-22(15)31-4/h6-9,11-13H,10,14,26H2,1-5H3
InChIKeyYCQMTVKVPJDJTQ-UHFFFAOYSA-N
XLogP3.79
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate (CID 70392661) is methyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate is COC(=O)c1ccc(CC(=O)c2cn(CC(=O)OC(C)(C)C)c3ccc(N)cc23)c(OC)c1.
What is the InChIKey of methyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate?
The InChIKey is YCQMTVKVPJDJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-25(2,3)33-23(29)14-27-13-19(18-12-17(26)8-9-20(18)27)21(28)10-15-6-7-16(24(30)32-5)11-22(15)31-4/h6-9,11-13H,10,14,26H2,1-5H3.
What are the key properties of methyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate?
methyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate has a molecular weight of 452.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate is sourced from PubChem (CID 70392661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).