ethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate

C33H34N2O8 — CID 23250949

IUPACethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate
SMILESCCOC(=O)C(Oc1ccc2[nH]cc(CCNC(=O)/C=C/c3ccc(OC)cc3)c2c1)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H34N2O8/c1-5-42-33(38)32(31(37)22-9-14-28(40-3)29(18-22)41-4)43-25-12-13-27-26(19-25)23(20-35-27)16-17-34-30(36)15-8-21-6-10-24(39-2)11-7-21/h6-15,18-20,32,35H,5,16-17H2,1-4H3,(H,34,36)/b15-8+
InChIKeyWPKFJIMMQHOVBA-OVCLIPMQSA-N
MW586.64 g/mol
LogP4.76
Rot. Bonds14

About ethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate

ethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate (PubChem CID 23250949) has the molecular formula C33H34N2O8 and a molecular weight of 586.64 g/mol. Its IUPAC name is ethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate
PubChem CID23250949
Molecular FormulaC33H34N2O8
Molecular Weight586.64 g/mol
Exact Mass586.23
IUPAC Nameethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate
SMILESCCOC(=O)C(Oc1ccc2[nH]cc(CCNC(=O)/C=C/c3ccc(OC)cc3)c2c1)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H34N2O8/c1-5-42-33(38)32(31(37)22-9-14-28(40-3)29(18-22)41-4)43-25-12-13-27-26(19-25)23(20-35-27)16-17-34-30(36)15-8-21-6-10-24(39-2)11-7-21/h6-15,18-20,32,35H,5,16-17H2,1-4H3,(H,34,36)/b15-8+
InChIKeyWPKFJIMMQHOVBA-OVCLIPMQSA-N
XLogP4.76
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate 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

3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 20979893
3,4-dimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
CID 2988177
(E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 51351495
ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate
CID 18794243
[4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 11530966
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51142965
(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide
CID 122193134
[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 121289372
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 142888234
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 55338622
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 163644683
3-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxohexanamide;ethane
CID 145466112

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate?
The IUPAC name of ethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate (CID 23250949) is ethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate is CCOC(=O)C(Oc1ccc2[nH]cc(CCNC(=O)/C=C/c3ccc(OC)cc3)c2c1)C(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate?
The InChIKey is WPKFJIMMQHOVBA-OVCLIPMQSA-N. The full InChI is InChI=1S/C33H34N2O8/c1-5-42-33(38)32(31(37)22-9-14-28(40-3)29(18-22)41-4)43-25-12-13-27-26(19-25)23(20-35-27)16-17-34-30(36)15-8-21-6-10-24(39-2)11-7-21/h6-15,18-20,32,35H,5,16-17H2,1-4H3,(H,34,36)/b15-8+.
What are the key properties of ethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate?
ethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate has a molecular weight of 586.64 g/mol, XLogP of 4.76, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dimethoxyphenyl)-2-[[3-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-3-oxopropanoate is sourced from PubChem (CID 23250949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).