N-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C25H23N3O3 — CID 6509574

IUPACN-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H23N3O3/c1-17-8-10-18(11-9-17)24(29)28-23(15-20-5-4-14-31-20)25(30)26-13-12-19-16-27-22-7-3-2-6-21(19)22/h2-11,14-16,27H,12-13H2,1H3,(H,26,30)(H,28,29)/b23-15-
InChIKeyKJUCETCKLGEAOP-HAHDFKILSA-N
MW413.48 g/mol
LogP4.20
Rot. Bonds7

About N-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 6509574) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID6509574
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H23N3O3/c1-17-8-10-18(11-9-17)24(29)28-23(15-20-5-4-14-31-20)25(30)26-13-12-19-16-27-22-7-3-2-6-21(19)22/h2-11,14-16,27H,12-13H2,1H3,(H,26,30)(H,28,29)/b23-15-
InChIKeyKJUCETCKLGEAOP-HAHDFKILSA-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-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 6509574) is N-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is KJUCETCKLGEAOP-HAHDFKILSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-17-8-10-18(11-9-17)24(29)28-23(15-20-5-4-14-31-20)25(30)26-13-12-19-16-27-22-7-3-2-6-21(19)22/h2-11,14-16,27H,12-13H2,1H3,(H,26,30)(H,28,29)/b23-15-.
What are the key properties of N-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide 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-[(Z)-1-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 6509574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).