N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide

C26H22FN3O2 — CID 3760760

IUPACN-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C(=Cc1ccc(F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C26H22FN3O2/c27-21-12-10-18(11-13-21)16-24(30-25(31)19-6-2-1-3-7-19)26(32)28-15-14-20-17-29-23-9-5-4-8-22(20)23/h1-13,16-17,29H,14-15H2,(H,28,32)(H,30,31)
InChIKeyIOJOUDNVYMXRKS-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.44
Rot. Bonds7

About N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide

N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3760760) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3760760
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC NameN-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C(=Cc1ccc(F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C26H22FN3O2/c27-21-12-10-18(11-13-21)16-24(30-25(31)19-6-2-1-3-7-19)26(32)28-15-14-20-17-29-23-9-5-4-8-22(20)23/h1-13,16-17,29H,14-15H2,(H,28,32)(H,30,31)
InChIKeyIOJOUDNVYMXRKS-UHFFFAOYSA-N
XLogP4.44
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2875968
N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 6534054
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2875965
N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 2245782
N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3302604
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3844321
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]benzamide
CID 19059519
N-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide
CID 2909911
N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 17038047
4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3774184
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
(2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 2186784

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide (CID 3760760) is N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide is O=C(NCCc1c[nH]c2ccccc12)C(=Cc1ccc(F)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is IOJOUDNVYMXRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c27-21-12-10-18(11-13-21)16-24(30-25(31)19-6-2-1-3-7-19)26(32)28-15-14-20-17-29-23-9-5-4-8-22(20)23/h1-13,16-17,29H,14-15H2,(H,28,32)(H,30,31).
What are the key properties of N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 427.48 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3760760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).