ethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate

C29H27NO5 — CID 175423520

IUPACethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(Oc3cccc(C(=O)C=Cc4ccccc4OC)c3)cc12
InChIInChI=1S/C29H27NO5/c1-5-34-29(32)28-19(2)30(3)25-15-14-23(18-24(25)28)35-22-11-8-10-21(17-22)26(31)16-13-20-9-6-7-12-27(20)33-4/h6-18H,5H2,1-4H3
InChIKeyXCKKCCFFYKNSJT-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.36
Rot. Bonds8

About ethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate

ethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate (PubChem CID 175423520) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate
PubChem CID175423520
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Nameethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(Oc3cccc(C(=O)C=Cc4ccccc4OC)c3)cc12
InChIInChI=1S/C29H27NO5/c1-5-34-29(32)28-19(2)30(3)25-15-14-23(18-24(25)28)35-22-11-8-10-21(17-22)26(31)16-13-20-9-6-7-12-27(20)33-4/h6-18H,5H2,1-4H3
InChIKeyXCKKCCFFYKNSJT-UHFFFAOYSA-N
XLogP6.36
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate
CID 175423471
(E)-1-[3-(3-hydroxyphenoxy)phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 44587607
ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
CID 1319681
ethyl 5-[1-(dimethylamino)propan-2-yloxy]-1-(2-methoxyphenyl)-2-methylindole-3-carboxylate
CID 23742025
ethyl 1,2-dimethyl-5-[(2R)-pentan-2-yl]oxyindole-3-carboxylate
CID 99990884
ethyl 1,2-dimethyl-5-(methylcarbamoyloxy)indole-3-carboxylate
CID 792346
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium
CID 4075047
3-amino-1-(5-methoxy-1,2-dimethylindol-3-yl)propan-1-one
CID 82118498
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate (CID 175423520) is ethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(Oc3cccc(C(=O)C=Cc4ccccc4OC)c3)cc12.
What is the InChIKey of ethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate?
The InChIKey is XCKKCCFFYKNSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5/c1-5-34-29(32)28-19(2)30(3)25-15-14-23(18-24(25)28)35-22-11-8-10-21(17-22)26(31)16-13-20-9-6-7-12-27(20)33-4/h6-18H,5H2,1-4H3.
What are the key properties of ethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate?
ethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 175423520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).