ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate

C16H20N2O4 — CID 18794243

IUPACethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C16H20N2O4/c1-3-22-16(20)9-15(19)17-7-6-11-10-18-14-5-4-12(21-2)8-13(11)14/h4-5,8,10,18H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyHPNXVRSHSPWXKO-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.79
Rot. Bonds7

About ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate

ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate (PubChem CID 18794243) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate
PubChem CID18794243
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C16H20N2O4/c1-3-22-16(20)9-15(19)17-7-6-11-10-18-14-5-4-12(21-2)8-13(11)14/h4-5,8,10,18H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyHPNXVRSHSPWXKO-UHFFFAOYSA-N
XLogP1.79
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide
CID 26652
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
2-[4-(dimethylamino)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 18794242
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methylsulfonylpropanamide
CID 131951038
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetamide
CID 71826977
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 142888234
3-cyclopentyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 18947319
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 26651
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid
CID 23619193
(4-phenylphenyl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 177382635
3-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxohexanamide;ethane
CID 145466112
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-1,2,4-oxadiazole-5-carboxamide
CID 29147475

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate (CID 18794243) is ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NCCc1c[nH]c2ccc(OC)cc12.
What is the InChIKey of ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate?
The InChIKey is HPNXVRSHSPWXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-22-16(20)9-15(19)17-7-6-11-10-18-14-5-4-12(21-2)8-13(11)14/h4-5,8,10,18H,3,6-7,9H2,1-2H3,(H,17,19).
What are the key properties of ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate?
ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate has a molecular weight of 304.35 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate is sourced from PubChem (CID 18794243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).