methyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate

C20H21NO3 — CID 3044911

IUPACmethyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate
SMILESCOC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C20H21NO3/c1-14-17(12-20(22)24-3)18-11-16(23-2)9-10-19(18)21(14)13-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3
InChIKeyLUODYXFLGNQCEA-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.72
Rot. Bonds5

About methyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate

methyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate (PubChem CID 3044911) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate
PubChem CID3044911
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namemethyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate
SMILESCOC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C20H21NO3/c1-14-17(12-20(22)24-3)18-11-16(23-2)9-10-19(18)21(14)13-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3
InChIKeyLUODYXFLGNQCEA-UHFFFAOYSA-N
XLogP3.72
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.72
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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Related Compounds

Indomethacin
CID 3715
5-Methoxyindoleacetic acid
CID 18986
Jwh 302
CID 11493740
Ethyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 27861
Methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 15339
Zindoxifene
CID 65645
Indomethacin farnesil
CID 5282183
Iik7
CID 4172142
K185
CID 5311198
methyl 6-methoxy-9H-carbazole-3-carboxylate
CID 14804151
4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-butyric acid
CID 3710
(3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-)-Phosphonic Acid
CID 3711

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate?
The IUPAC name of methyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate (CID 3044911) is methyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate.
What is the SMILES notation for methyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate?
The canonical SMILES for methyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate is COC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12.
What is the InChIKey of methyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate?
The InChIKey is LUODYXFLGNQCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-17(12-20(22)24-3)18-11-16(23-2)9-10-19(18)21(14)13-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3.
What are the key properties of methyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate?
methyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate has a molecular weight of 323.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetate is sourced from PubChem (CID 3044911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).