ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate

C25H31NO4 — CID 54530257

IUPACethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate
SMILESCCCn1c(-c2ccc(OC)cc2)c(C)c2cc(OC(C)(C)C(=O)OCC)ccc21
InChIInChI=1S/C25H31NO4/c1-7-15-26-22-14-13-20(30-25(4,5)24(27)29-8-2)16-21(22)17(3)23(26)18-9-11-19(28-6)12-10-18/h9-14,16H,7-8,15H2,1-6H3
InChIKeyYWAFLHVFIGOCQW-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.76
Rot. Bonds8

About ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate

ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate (PubChem CID 54530257) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate
PubChem CID54530257
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Nameethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate
SMILESCCCn1c(-c2ccc(OC)cc2)c(C)c2cc(OC(C)(C)C(=O)OCC)ccc21
InChIInChI=1S/C25H31NO4/c1-7-15-26-22-14-13-20(30-25(4,5)24(27)29-8-2)16-21(22)17(3)23(26)18-9-11-19(28-6)12-10-18/h9-14,16H,7-8,15H2,1-6H3
InChIKeyYWAFLHVFIGOCQW-UHFFFAOYSA-N
XLogP5.76
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate (CID 54530257) is ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate is CCCn1c(-c2ccc(OC)cc2)c(C)c2cc(OC(C)(C)C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate?
The InChIKey is YWAFLHVFIGOCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-7-15-26-22-14-13-20(30-25(4,5)24(27)29-8-2)16-21(22)17(3)23(26)18-9-11-19(28-6)12-10-18/h9-14,16H,7-8,15H2,1-6H3.
What are the key properties of ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate?
ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate has a molecular weight of 409.53 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methoxyphenyl)-3-methyl-1-propylindol-5-yl]oxy-2-methylpropanoate is sourced from PubChem (CID 54530257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).