ethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate

C29H33NO6 — CID 66739197

IUPACethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate
SMILESCCOC(=O)CCCc1c(C)n(CC(=O)OCC)c2c(C=Cc3ccc(OC(C)=O)cc3)cccc12
InChIInChI=1S/C29H33NO6/c1-5-34-27(32)12-8-10-25-20(3)30(19-28(33)35-6-2)29-23(9-7-11-26(25)29)16-13-22-14-17-24(18-15-22)36-21(4)31/h7,9,11,13-18H,5-6,8,10,12,19H2,1-4H3
InChIKeyHFDPQDWAROIPBX-UHFFFAOYSA-N
MW491.58 g/mol
LogP5.49
Rot. Bonds11

About ethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate

ethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate (PubChem CID 66739197) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is ethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate
PubChem CID66739197
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Nameethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate
SMILESCCOC(=O)CCCc1c(C)n(CC(=O)OCC)c2c(C=Cc3ccc(OC(C)=O)cc3)cccc12
InChIInChI=1S/C29H33NO6/c1-5-34-27(32)12-8-10-25-20(3)30(19-28(33)35-6-2)29-23(9-7-11-26(25)29)16-13-22-14-17-24(18-15-22)36-21(4)31/h7,9,11,13-18H,5-6,8,10,12,19H2,1-4H3
InChIKeyHFDPQDWAROIPBX-UHFFFAOYSA-N
XLogP5.49
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68696274
4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,6-trifluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183687
4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid
CID 68697128
2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid
CID 69380599
4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid
CID 68693233
2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid
CID 66739104
ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate
CID 145226825
4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-2-methylsulfanylindol-3-yl]butanoic acid
CID 69401900
ethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate
CID 632264
ethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate
CID 139673460
ethyl 4-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]butanoate
CID 91383142
4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
CID 69377725

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate?
The IUPAC name of ethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate (CID 66739197) is ethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate?
The canonical SMILES for ethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate is CCOC(=O)CCCc1c(C)n(CC(=O)OCC)c2c(C=Cc3ccc(OC(C)=O)cc3)cccc12.
What is the InChIKey of ethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate?
The InChIKey is HFDPQDWAROIPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-5-34-27(32)12-8-10-25-20(3)30(19-28(33)35-6-2)29-23(9-7-11-26(25)29)16-13-22-14-17-24(18-15-22)36-21(4)31/h7,9,11,13-18H,5-6,8,10,12,19H2,1-4H3.
What are the key properties of ethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate?
ethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate has a molecular weight of 491.58 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[2-(4-acetyloxyphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]butanoate is sourced from PubChem (CID 66739197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).