ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate

C28H29NO5 — CID 54419601

IUPACethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Cn2c(-c3ccc(OC)cc3)c(C)c3cc(OC)ccc32)cc1
InChIInChI=1S/C28H29NO5/c1-5-33-27(30)18-34-23-10-6-20(7-11-23)17-29-26-15-14-24(32-4)16-25(26)19(2)28(29)21-8-12-22(31-3)13-9-21/h6-16H,5,17-18H2,1-4H3
InChIKeyVZVXOQXKKDJWME-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.62
Rot. Bonds9

About ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate

ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate (PubChem CID 54419601) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate
PubChem CID54419601
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Nameethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Cn2c(-c3ccc(OC)cc3)c(C)c3cc(OC)ccc32)cc1
InChIInChI=1S/C28H29NO5/c1-5-33-27(30)18-34-23-10-6-20(7-11-23)17-29-26-15-14-24(32-4)16-25(26)19(2)28(29)21-8-12-22(31-3)13-9-21/h6-16H,5,17-18H2,1-4H3
InChIKeyVZVXOQXKKDJWME-UHFFFAOYSA-N
XLogP5.62
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate (CID 54419601) is ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(Cn2c(-c3ccc(OC)cc3)c(C)c3cc(OC)ccc32)cc1.
What is the InChIKey of ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate?
The InChIKey is VZVXOQXKKDJWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-5-33-27(30)18-34-23-10-6-20(7-11-23)17-29-26-15-14-24(32-4)16-25(26)19(2)28(29)21-8-12-22(31-3)13-9-21/h6-16H,5,17-18H2,1-4H3.
What are the key properties of ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate?
ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate has a molecular weight of 459.54 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 54419601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).