[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C27H23NO5 — CID 2096896

IUPAC[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c(OC)c1
InChIInChI=1S/C27H23NO5/c1-31-20-14-12-18(24(16-20)32-2)13-15-25(29)33-27(19-8-4-3-5-9-19)26(30)22-17-28-23-11-7-6-10-21(22)23/h3-17,27-28H,1-2H3/b15-13+/t27-/m0/s1
InChIKeyADIKYRPKUGVOHB-RFYAYMHSSA-N
MW441.48 g/mol
LogP5.37
Rot. Bonds8

About [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 2096896) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID2096896
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c(OC)c1
InChIInChI=1S/C27H23NO5/c1-31-20-14-12-18(24(16-20)32-2)13-15-25(29)33-27(19-8-4-3-5-9-19)26(30)22-17-28-23-11-7-6-10-21(22)23/h3-17,27-28H,1-2H3/b15-13+/t27-/m0/s1
InChIKeyADIKYRPKUGVOHB-RFYAYMHSSA-N
XLogP5.37
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 18286630
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 6071472
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 4683135
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 3388091
trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019706
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate
CID 3504563
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate
CID 4537879
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7697931
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate
CID 18205599
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604433
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385767
(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
CID 82159207

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 2096896) is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c(OC)c1.
What is the InChIKey of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is ADIKYRPKUGVOHB-RFYAYMHSSA-N. The full InChI is InChI=1S/C27H23NO5/c1-31-20-14-12-18(24(16-20)32-2)13-15-25(29)33-27(19-8-4-3-5-9-19)26(30)22-17-28-23-11-7-6-10-21(22)23/h3-17,27-28H,1-2H3/b15-13+/t27-/m0/s1.
What are the key properties of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 441.48 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2096896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).