N-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C25H23N3O3 — CID 5292104

IUPACN-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)o1
InChIInChI=1S/C25H23N3O3/c1-17-11-12-20(31-17)15-23(28-24(29)18-7-3-2-4-8-18)25(30)26-14-13-19-16-27-22-10-6-5-9-21(19)22/h2-12,15-16,27H,13-14H2,1H3,(H,26,30)(H,28,29)/b23-15+
InChIKeyDIWGDUXLFWNLHI-HZHRSRAPSA-N
MW413.48 g/mol
LogP4.20
Rot. Bonds7

About N-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5292104) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID5292104
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)o1
InChIInChI=1S/C25H23N3O3/c1-17-11-12-20(31-17)15-23(28-24(29)18-7-3-2-4-8-18)25(30)26-14-13-19-16-27-22-10-6-5-9-21(19)22/h2-12,15-16,27H,13-14H2,1H3,(H,26,30)(H,28,29)/b23-15+
InChIKeyDIWGDUXLFWNLHI-HZHRSRAPSA-N
XLogP4.20
TPSA87.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 5292104) is N-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)o1.
What is the InChIKey of N-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is DIWGDUXLFWNLHI-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-17-11-12-20(31-17)15-23(28-24(29)18-7-3-2-4-8-18)25(30)26-14-13-19-16-27-22-10-6-5-9-21(19)22/h2-12,15-16,27H,13-14H2,1H3,(H,26,30)(H,28,29)/b23-15+.
What are the key properties of N-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 413.48 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5292104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).