(E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide

C22H20N2O3 — CID 122596394

IUPAC(E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)CC(=O)/C=C/c3cc#ccc3)c2c1
InChIInChI=1S/C22H20N2O3/c1-27-19-9-10-21-20(14-19)17(15-24-21)11-12-23-22(26)13-18(25)8-7-16-5-3-2-4-6-16/h3,5-10,14-15,24H,11-13H2,1H3,(H,23,26)/b8-7+
InChIKeyWHXZMBIJPQYYFY-BQYQJAHWSA-N
MW360.41 g/mol
LogP3.11
Rot. Bonds8

About (E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide

(E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide (PubChem CID 122596394) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide.

Molecular Properties

Compound Name(E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide
PubChem CID122596394
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)CC(=O)/C=C/c3cc#ccc3)c2c1
InChIInChI=1S/C22H20N2O3/c1-27-19-9-10-21-20(14-19)17(15-24-21)11-12-23-22(26)13-18(25)8-7-16-5-3-2-4-6-16/h3,5-10,14-15,24H,11-13H2,1H3,(H,23,26)/b8-7+
InChIKeyWHXZMBIJPQYYFY-BQYQJAHWSA-N
XLogP3.11
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate
CID 18794243
3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 20979893
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
N-[4-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]phenyl]cyclopropanecarboxamide
CID 71926324

Frequently Asked Questions

What is the IUPAC name of (E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide?
The IUPAC name of (E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide (CID 122596394) is (E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide.
What is the SMILES notation for (E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide?
The canonical SMILES for (E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide is COc1ccc2[nH]cc(CCNC(=O)CC(=O)/C=C/c3cc#ccc3)c2c1.
What is the InChIKey of (E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide?
The InChIKey is WHXZMBIJPQYYFY-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-27-19-9-10-21-20(14-19)17(15-24-21)11-12-23-22(26)13-18(25)8-7-16-5-3-2-4-6-16/h3,5-10,14-15,24H,11-13H2,1H3,(H,23,26)/b8-7+.
What are the key properties of (E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide?
(E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide has a molecular weight of 360.41 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-cyclohexa-1,5-dien-3-yn-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopent-4-enamide is sourced from PubChem (CID 122596394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).