methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate

C26H21N3O4 — CID 6106209

IUPACmethyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)o1
InChIInChI=1S/C26H21N3O4/c1-32-26(31)22-8-3-2-7-21(22)24-11-10-19(33-24)14-18(15-27)25(30)28-13-12-17-16-29-23-9-5-4-6-20(17)23/h2-11,14,16,29H,12-13H2,1H3,(H,28,30)/b18-14+
InChIKeyUALVIHHQWUWMMV-NBVRZTHBSA-N
MW439.47 g/mol
LogP4.48
Rot. Bonds7

About methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate

methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 6106209) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID6106209
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Namemethyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)o1
InChIInChI=1S/C26H21N3O4/c1-32-26(31)22-8-3-2-7-21(22)24-11-10-19(33-24)14-18(15-27)25(30)28-13-12-17-16-29-23-9-5-4-6-20(17)23/h2-11,14,16,29H,12-13H2,1H3,(H,28,30)/b18-14+
InChIKeyUALVIHHQWUWMMV-NBVRZTHBSA-N
XLogP4.48
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate with MolForge

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Related Compounds

(E)-2-cyano-3-[5-[2-(2-hydroxyethoxy)ethylamino]furan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 122547462
2-cyano-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 801523
methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 2713030
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 5226150
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1133291
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 3827404
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide
CID 4259459
(Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 1142347
(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 126110777
methyl 2-[4-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 3144057
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
CID 108837168
1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108864863

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 6106209) is methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)o1.
What is the InChIKey of methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is UALVIHHQWUWMMV-NBVRZTHBSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-32-26(31)22-8-3-2-7-21(22)24-11-10-19(33-24)14-18(15-27)25(30)28-13-12-17-16-29-23-9-5-4-6-20(17)23/h2-11,14,16,29H,12-13H2,1H3,(H,28,30)/b18-14+.
What are the key properties of methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 439.47 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 6106209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).