[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C24H25NO5 — CID 7253595

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C24H25NO5/c1-5-29-20-12-10-17(14-21(20)28-4)11-13-22(26)30-16(3)24(27)23-15(2)25-19-9-7-6-8-18(19)23/h6-14,16,25H,5H2,1-4H3/b13-11+/t16-/m0/s1
InChIKeyYXYFJCQEYXUMKA-BYIUCRAPSA-N
MW407.47 g/mol
LogP4.71
Rot. Bonds8

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 7253595) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID7253595
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C24H25NO5/c1-5-29-20-12-10-17(14-21(20)28-4)11-13-22(26)30-16(3)24(27)23-15(2)25-19-9-7-6-8-18(19)23/h6-14,16,25H,5H2,1-4H3/b13-11+/t16-/m0/s1
InChIKeyYXYFJCQEYXUMKA-BYIUCRAPSA-N
XLogP4.71
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 16516112
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416232
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 16540889
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18287145
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623573
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760580
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902864
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724714
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253540
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253548
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7669013
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186668

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 7253595) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1OC.
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is YXYFJCQEYXUMKA-BYIUCRAPSA-N. The full InChI is InChI=1S/C24H25NO5/c1-5-29-20-12-10-17(14-21(20)28-4)11-13-22(26)30-16(3)24(27)23-15(2)25-19-9-7-6-8-18(19)23/h6-14,16,25H,5H2,1-4H3/b13-11+/t16-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 407.47 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7253595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).