methyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate

C26H25NO3 — CID 68814817

IUPACmethyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2ccc3c(c2)c(Cc2ccccc2)c(C)n3C)cc1
InChIInChI=1S/C26H25NO3/c1-18-23(15-19-7-5-4-6-8-19)24-16-21(11-14-25(24)27(18)2)20-9-12-22(13-10-20)30-17-26(28)29-3/h4-14,16H,15,17H2,1-3H3
InChIKeyLMCREDWGTLDSBN-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.30
Rot. Bonds6

About methyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate

methyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate (PubChem CID 68814817) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate
PubChem CID68814817
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Namemethyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2ccc3c(c2)c(Cc2ccccc2)c(C)n3C)cc1
InChIInChI=1S/C26H25NO3/c1-18-23(15-19-7-5-4-6-8-19)24-16-21(11-14-25(24)27(18)2)20-9-12-22(13-10-20)30-17-26(28)29-3/h4-14,16H,15,17H2,1-3H3
InChIKeyLMCREDWGTLDSBN-UHFFFAOYSA-N
XLogP5.30
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate?
The IUPAC name of methyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate (CID 68814817) is methyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate is COC(=O)COc1ccc(-c2ccc3c(c2)c(Cc2ccccc2)c(C)n3C)cc1.
What is the InChIKey of methyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate?
The InChIKey is LMCREDWGTLDSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-18-23(15-19-7-5-4-6-8-19)24-16-21(11-14-25(24)27(18)2)20-9-12-22(13-10-20)30-17-26(28)29-3/h4-14,16H,15,17H2,1-3H3.
What are the key properties of methyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate?
methyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate has a molecular weight of 399.49 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate is sourced from PubChem (CID 68814817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).