[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C24H25NO6 — CID 8015241

IUPAC[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCCc1cccc2c(C(=O)COC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c[nH]c12
InChIInChI=1S/C24H25NO6/c1-5-16-7-6-8-17-18(13-25-23(16)17)19(26)14-31-22(27)10-9-15-11-20(28-2)24(30-4)21(12-15)29-3/h6-13,25H,5,14H2,1-4H3/b10-9+
InChIKeyYUGJNOXOTTUIIT-MDZDMXLPSA-N
MW423.47 g/mol
LogP4.20
Rot. Bonds9

About [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 8015241) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID8015241
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCCc1cccc2c(C(=O)COC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c[nH]c12
InChIInChI=1S/C24H25NO6/c1-5-16-7-6-8-17-18(13-25-23(16)17)19(26)14-31-22(27)10-9-15-11-20(28-2)24(30-4)21(12-15)29-3/h6-13,25H,5,14H2,1-4H3/b10-9+
InChIKeyYUGJNOXOTTUIIT-MDZDMXLPSA-N
XLogP4.20
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 8015241) is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is CCc1cccc2c(C(=O)COC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c[nH]c12.
What is the InChIKey of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is YUGJNOXOTTUIIT-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H25NO6/c1-5-16-7-6-8-17-18(13-25-23(16)17)19(26)14-31-22(27)10-9-15-11-20(28-2)24(30-4)21(12-15)29-3/h6-13,25H,5,14H2,1-4H3/b10-9+.
What are the key properties of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 423.47 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8015241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).